Ammonium (S,Z)-3-(4-(benzyloxy)phenyl)-2-(octadec-9-enamido)propyl phosphate

Catalog Number	ACM799268738
CAS	799268-73-8
Synonyms	(S)-Phosphoric acid mono-[3-(4-benzyloxy-phenyl)-2-octadec-9-enoylamino-propyl] ester (ammonium salt)
IUPAC Name	Diazanium;[2-(octadec-9-enoylamino)-3-(4-phenylmethoxyphenyl)propyl] phosphate
Molecular Weight	635.8
Molecular Formula	C34H58N3O6P
Canonical SMILES	CCCCCCCCC=CCCCCCCCC(=O)NC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)COP(=O)([O-])[O-].[NH4+].[NH4+]
InChI	InChI=1S/C34H52NO6P.2H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-34(36)35-32(29-41-42(37,38)39)27-30-23-25-33(26-24-30)40-28-31-20-17-16-18-21-31;/h9-10,16-18,20-21,23-26,32H,2-8,11-15,19,22,27-29H2,1H3,(H,35,36)(H2,37,38,39);2*1H3
InChI Key	YUXUSBLJZCYPMN-UHFFFAOYSA-N
Purity	99%+
Complexity	731
Covalently-Bonded Unit Count	3
Defined Atom Stereocenter Count	0
Exact Mass	635.40632358
Heavy Atom Count	44
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	3
Monoisotopic Mass	635.40632358
Physical State	Powder
Rotatable Bond Count	23
Storage Conditions	-20 °C
Topological Polar Surface Area	113 Ų

Knowledge & Learning Case Study Q&A

What is the molecular formula of Ammonium (S,Z)-3-(4-(benzyloxy)phenyl)-2-(octadec-9-enamido)propyl phosphate?

The molecular formula is C34H58N3O6P.

What is the IUPAC name of Ammonium (S,Z)-3-(4-(benzyloxy)phenyl)-2-(octadec-9-enamido)propyl phosphate?

The IUPAC name is diazanium;[2-(octadec-9-enoylamino)-3-(4-phenylmethoxyphenyl)propyl] phosphate.

What is the exact mass of Ammonium (S,Z)-3-(4-(benzyloxy)phenyl)-2-(octadec-9-enamido)propyl phosphate?

The exact mass is 635.40632358.

What is the Canonical SMILES representation of Ammonium (S,Z)-3-(4-(benzyloxy)phenyl)-2-(octadec-9-enamido)propyl phosphate?

Canonical SMILES: CCCCCCCC=CCCCCCCC(=O)NC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)COP(=O)([O-])[O-].[NH4+].[NH4+]

How many heavy atoms are present in Ammonium (S,Z)-3-(4-(benzyloxy)phenyl)-2-(octadec-9-enamido)propyl phosphate?

There are 44 heavy atoms.

How many hydrogen bond acceptors are there in Ammonium (S,Z)-3-(4-(benzyloxy)phenyl)-2-(octadec-9-enamido)propyl phosphate?

There are 6 hydrogen bond acceptors.

How many rotatable bonds are present in Ammonium (S,Z)-3-(4-(benzyloxy)phenyl)-2-(octadec-9-enamido)propyl phosphate?

There are 23 rotatable bonds.

What is the computed properties complexity?

The computed properties complexity is 731.

What is the molecular weight of Ammonium (S,Z)-3-(4-(benzyloxy)phenyl)-2-(octadec-9-enamido)propyl phosphate?

The molecular weight is 635.8g/mol.

What is the InChIKey of Ammonium (S,Z)-3-(4-(benzyloxy)phenyl)-2-(octadec-9-enamido)propyl phosphate?

The InChIKey is YUXUSBLJZCYPMN-UHFFFAOYSA-N.

Our products and services are for research use only and cannot be used for any clinical purposes.

Online Inquiry

Ammonium (S,Z)-3-(4-(benzyloxy)phenyl)-2-(octadec-9-enamido)propyl phosphate (799268-73-8)

Send A Message