3-carboxypropyl-dimethyl-(2-propanoyloxyoctadecyl)azanium

C27H54NO4+ — CID 88682003

IUPAC3-carboxypropyl-dimethyl-(2-propanoyloxyoctadecyl)azanium
SMILESCCCCCCCCCCCCCCCCC(C[N+](C)(C)CCCC(=O)O)OC(=O)CC
InChIInChI=1S/C27H53NO4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-25(32-27(31)6-2)24-28(3,4)23-20-22-26(29)30/h25H,5-24H2,1-4H3/p+1
InChIKeyFSVNCIORUNDEIQ-UHFFFAOYSA-O
MW456.73 g/mol
LogP7.12
Rot. Bonds23

About 3-carboxypropyl-dimethyl-(2-propanoyloxyoctadecyl)azanium

3-carboxypropyl-dimethyl-(2-propanoyloxyoctadecyl)azanium (PubChem CID 88682003) has the molecular formula C27H54NO4+ and a molecular weight of 456.73 g/mol. Its IUPAC name is 3-carboxypropyl-dimethyl-(2-propanoyloxyoctadecyl)azanium.

Molecular Properties

Compound Name3-carboxypropyl-dimethyl-(2-propanoyloxyoctadecyl)azanium
PubChem CID88682003
Molecular FormulaC27H54NO4+
Molecular Weight456.73 g/mol
Exact Mass456.40
IUPAC Name3-carboxypropyl-dimethyl-(2-propanoyloxyoctadecyl)azanium
SMILESCCCCCCCCCCCCCCCCC(C[N+](C)(C)CCCC(=O)O)OC(=O)CC
InChIInChI=1S/C27H53NO4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-25(32-27(31)6-2)24-28(3,4)23-20-22-26(29)30/h25H,5-24H2,1-4H3/p+1
InChIKeyFSVNCIORUNDEIQ-UHFFFAOYSA-O
XLogP7.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.73
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-carboxybutyl-dimethyl-(2-propanoyloxyicosyl)azanium
CID 88684220
4-[dimethyl(2-propanoyloxyoctadecyl)azaniumyl]butanoate
CID 88682002
3-carboxypropyl-dimethyl-[2-[(Z)-octadec-9-enoyl]oxyicosyl]azanium
CID 88681914
3-carboxypropyl-dimethyl-[2-(methylcarbamoyloxy)icosyl]azanium
CID 88682352
6-[dimethyl(2-propanoyloxyicosyl)azaniumyl]hexanoate
CID 88681860
2-acetyloxyoctadecyl-(2-carboxyethyl)-dimethylazanium
CID 88682437
carboxymethyl-dimethyl-(2-octadecanoyloxyoctadecyl)azanium
CID 88682410
2-acetyloxydecyl-dimethyl-octylazanium
CID 88514378
tetradecan-6-yl propanoate
CID 15483723
octadecan-7-yl propanoate
CID 87732278
7-docosanoyloxytetracosanoic acid
CID 133050791
15-tetracosanoyloxydocosanoic acid
CID 133051688

Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl-dimethyl-(2-propanoyloxyoctadecyl)azanium?
The IUPAC name of 3-carboxypropyl-dimethyl-(2-propanoyloxyoctadecyl)azanium (CID 88682003) is 3-carboxypropyl-dimethyl-(2-propanoyloxyoctadecyl)azanium.
What is the SMILES notation for 3-carboxypropyl-dimethyl-(2-propanoyloxyoctadecyl)azanium?
The canonical SMILES for 3-carboxypropyl-dimethyl-(2-propanoyloxyoctadecyl)azanium is CCCCCCCCCCCCCCCCC(C[N+](C)(C)CCCC(=O)O)OC(=O)CC.
What is the InChIKey of 3-carboxypropyl-dimethyl-(2-propanoyloxyoctadecyl)azanium?
The InChIKey is FSVNCIORUNDEIQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H53NO4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-25(32-27(31)6-2)24-28(3,4)23-20-22-26(29)30/h25H,5-24H2,1-4H3/p+1.
What are the key properties of 3-carboxypropyl-dimethyl-(2-propanoyloxyoctadecyl)azanium?
3-carboxypropyl-dimethyl-(2-propanoyloxyoctadecyl)azanium has a molecular weight of 456.73 g/mol, XLogP of 7.12, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropyl-dimethyl-(2-propanoyloxyoctadecyl)azanium is sourced from PubChem (CID 88682003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).