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

Catalog Number	ACM253685288
CAS	253685-28-8
Synonyms	[(2R)-2,3-Di(henicosanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
Molecular Weight	874.3
Molecular Formula	C50H100NO8P
Canonical SMILES	CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChI	InChI=1S/C50H100NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h48H,6-47H2,1-5H3/t48-/m1/s1
InChI Key	QFFSGJSMHPWZOB-QSCHNALKSA-N
Purity	99%+
Complexity	982
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Exact Mass	873.71865615
Heavy Atom Count	60
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	0
Isomeric SMILES	CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC
Monoisotopic Mass	873.71865615
Physical State	Powder
Rotatable Bond Count	50
Storage Conditions	-20 °C
Topological Polar Surface Area	111 Ų

Knowledge & Learning Case Study Q&A

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

The molecular formula is C50H100NO8P.

What is the IUPAC Name of 1,2-Diheneicosanoyl-sn-glycero-3-phosphocholine?

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

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

The molecular weight is 874.3g/mol.

How many hydrogen bond acceptor counts are there in 1,2-Diheneicosanoyl-sn-glycero-3-phosphocholine?

There are 8 hydrogen bond acceptors.

What is the Canonical SMILES of 1,2-Diheneicosanoyl-sn-glycero-3-phosphocholine?

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

Is 1,2-Diheneicosanoyl-sn-glycero-3-phosphocholine soluble in water?

Yes, it is soluble in water.

How many rotatable bond counts are there in 1,2-Diheneicosanoyl-sn-glycero-3-phosphocholine?

There are 50 rotatable bond counts.

What is the XLogP3 value of 1,2-Diheneicosanoyl-sn-glycero-3-phosphocholine?

The XLogP3 value is 18.9.

What is the InChIKey of 1,2-Diheneicosanoyl-sn-glycero-3-phosphocholine?

The InChIKey is QFFSGJSMHPWZOB-QSCHNALKSA-N.

What is the exact mass of 1,2-Diheneicosanoyl-sn-glycero-3-phosphocholine?

The exact mass is 873.71865615.

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