3-carboxypropyl-dimethyl-octadecylazanium

C24H50NO2+ — CID 11596115

IUPAC3-carboxypropyl-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCC(=O)O
InChIInChI=1S/C24H49NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25(2,3)23-20-21-24(26)27/h4-23H2,1-3H3/p+1
InChIKeyPXCQNTSWFRNXDI-UHFFFAOYSA-O
MW384.67 g/mol
LogP7.19
Rot. Bonds21

About 3-carboxypropyl-dimethyl-octadecylazanium

3-carboxypropyl-dimethyl-octadecylazanium (PubChem CID 11596115) has the molecular formula C24H50NO2+ and a molecular weight of 384.67 g/mol. Its IUPAC name is 3-carboxypropyl-dimethyl-octadecylazanium.

Molecular Properties

Compound Name3-carboxypropyl-dimethyl-octadecylazanium
PubChem CID11596115
Molecular FormulaC24H50NO2+
Molecular Weight384.67 g/mol
Exact Mass384.38
IUPAC Name3-carboxypropyl-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCC(=O)O
InChIInChI=1S/C24H49NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25(2,3)23-20-21-24(26)27/h4-23H2,1-3H3/p+1
InChIKeyPXCQNTSWFRNXDI-UHFFFAOYSA-O
XLogP7.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.67
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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CID 88762606
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hexyl(trimethyl)azanium;pentanoic acid
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CID 87085873
CID 87085873
CID 131879408
CID 131879408
hexadecanoic acid;hexadecyl(trimethyl)azanium;chloride
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decanedioic acid;dodecane
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dodecanoic acid
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decanoic acid;pentadecanoic acid
CID 157343657

Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl-dimethyl-octadecylazanium?
The IUPAC name of 3-carboxypropyl-dimethyl-octadecylazanium (CID 11596115) is 3-carboxypropyl-dimethyl-octadecylazanium.
What is the SMILES notation for 3-carboxypropyl-dimethyl-octadecylazanium?
The canonical SMILES for 3-carboxypropyl-dimethyl-octadecylazanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCC(=O)O.
What is the InChIKey of 3-carboxypropyl-dimethyl-octadecylazanium?
The InChIKey is PXCQNTSWFRNXDI-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H49NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25(2,3)23-20-21-24(26)27/h4-23H2,1-3H3/p+1.
What are the key properties of 3-carboxypropyl-dimethyl-octadecylazanium?
3-carboxypropyl-dimethyl-octadecylazanium has a molecular weight of 384.67 g/mol, XLogP of 7.19, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropyl-dimethyl-octadecylazanium is sourced from PubChem (CID 11596115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).