1,2-Ditridecanoyl-sn-glycero-3-phosphocholine

Catalog Number	ACM71242289
CAS	71242-28-9
Synonyms	13:0 PC
IUPAC Name	[(2R)-2,3-Di(tridecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
Molecular Weight	649.9
Molecular Formula	C34H68NO8P
Canonical SMILES	CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC
InChI	InChI=1S/C34H68NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-33(36)40-30-32(31-42-44(38,39)41-29-28-35(3,4)5)43-34(37)27-25-23-21-19-17-15-13-11-9-7-2/h32H,6-31H2,1-5H3/t32-/m1/s1
InChI Key	RLNYFMQMIIHWFV-JGCGQSQUSA-N
Purity	99%+
Complexity	735
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Exact Mass	649.46825513
Heavy Atom Count	44
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	0
Isomeric SMILES	CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC
Monoisotopic Mass	649.46825513
Physical State	Liquid
Rotatable Bond Count	34
Storage Conditions	-20 °C
Topological Polar Surface Area	111 Ų

Knowledge & Learning Case Study Q&A

What is the molecular formula of 1,2-Ditridecanoyl-sn-glycero-3-phosphocholine?

The molecular formula is C34H68NO8P.

What is the molecular weight of 1,2-Ditridecanoyl-sn-glycero-3-phosphocholine?

The molecular weight is 649.9 g/mol.

How many hydrogen bond acceptors are present in 1,2-Ditridecanoyl-sn-glycero-3-phosphocholine?

There are 8 hydrogen bond acceptors.

What is the Canonical SMILES for 1,2-Ditridecanoyl-sn-glycero-3-phosphocholine?

The Canonical SMILES is CCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC.

What is the InChI for 1,2-Ditridecanoyl-sn-glycero-3-phosphocholine?

The InChI is InChI=1S/C34H68NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-33(36)40-30-32(31-42-44(38,39)41-29-28-35(3,4)5)43-34(37)27-25-23-21-19-17-15-13-11-9-7-2/h32H,6-31H2,1-5H3/t32-/m1/s1.

How many heavy atoms are present in 1,2-Ditridecanoyl-sn-glycero-3-phosphocholine?

There are 44 heavy atoms.

What is the XLogP3 value for 1,2-Ditridecanoyl-sn-glycero-3-phosphocholine?

The XLogP3 value is 10.2.

What is the Computed Properties Rotatable Bond Count for 1,2-Ditridecanoyl-sn-glycero-3-phosphocholine?

The Rotatable Bond Count is 34.

What is the IUPAC Name for 1,2-Ditridecanoyl-sn-glycero-3-phosphocholine?

The IUPAC Name is [(2R)-2,3-di(tridecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is another name for 1,2-Ditridecanoyl-sn-glycero-3-phosphocholine?

Another name is PC(13:0/13:0).

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