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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: .lecithin

Molecular Formula

C₁₀H₂₁NO₈P+

Molecular Weight

314.25 g/mol

InChI Key

RBAWEGYJSDPEHX-UHFFFAOYSA-O

1 2D Structure

Phosphatidylcholines

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium

2.1.2 InChI

InChI=1S/C10H20NO8P/c1-11(2,3)4-5-18-20(14,15)19-7-10(17-9-13)6-16-8-12/h8-10H,4-7H2,1-3H3/p+1

2.1.3 InChI Key

RBAWEGYJSDPEHX-UHFFFAOYSA-O

2.1.4 Canonical SMILES

C[N+](C)(C)CCOP(=O)(O)OCC(COC=O)OC=O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. .lecithin

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₂₁NO₈P+
Molecular Weight	314.25 g/mol
XLogP3	-1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	12
Exact Mass	314.10047863 g/mol
Monoisotopic Mass	314.10047863 g/mol
Topological Polar Surface Area	108 Å²
Heavy Atom Count	20
Formal Charge	1
Complexity	343
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1