4-carboxypent-4-enyl-hexadecyl-dimethylazanium

C24H48NO2+ — CID 19690476

IUPAC4-carboxypent-4-enyl-hexadecyl-dimethylazanium
SMILESC=C(CCC[N+](C)(C)CCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C24H47NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(3,4)22-19-20-23(2)24(26)27/h2,5-22H2,1,3-4H3/p+1
InChIKeyGHLDFXRDNKTOJQ-UHFFFAOYSA-O
MW382.65 g/mol
LogP6.97
Rot. Bonds20

About 4-carboxypent-4-enyl-hexadecyl-dimethylazanium

4-carboxypent-4-enyl-hexadecyl-dimethylazanium (PubChem CID 19690476) has the molecular formula C24H48NO2+ and a molecular weight of 382.65 g/mol. Its IUPAC name is 4-carboxypent-4-enyl-hexadecyl-dimethylazanium.

Molecular Properties

Compound Name4-carboxypent-4-enyl-hexadecyl-dimethylazanium
PubChem CID19690476
Molecular FormulaC24H48NO2+
Molecular Weight382.65 g/mol
Exact Mass382.37
IUPAC Name4-carboxypent-4-enyl-hexadecyl-dimethylazanium
SMILESC=C(CCC[N+](C)(C)CCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C24H47NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(3,4)22-19-20-23(2)24(26)27/h2,5-22H2,1,3-4H3/p+1
InChIKeyGHLDFXRDNKTOJQ-UHFFFAOYSA-O
XLogP6.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.65
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

5-(Dimethylamino)-2-methylidenepentanoic acid
CID 9942205
15-(Dimethylamino)-2-methylidenepentadecanoic acid
CID 17786511
3-[2-(Dibutylamino)ethyl]-5-(diethylamino)-2-methylidenepentanoic acid
CID 17837165
4-Carboxypent-4-enyl(trimethyl)azanium
CID 17885899
6-(Dibutylamino)-2-methylidenenonadecanoic acid
CID 17937420
6-(Diethylamino)-2-methylidenehexanoic acid
CID 17973851
6-(Dibutylamino)-2-methylidenehexanoic acid
CID 18414867
5-[Bis(2-methylpropyl)amino]-2-methylidenepentanoic acid
CID 19069510
2-Methylidene-5-pyrrolidin-1-ylpentanoic acid
CID 19375248
5-[3-Carboxypropyl(methyl)amino]-2-methylidenepentanoic acid
CID 19736145
5-(Diethylamino)-2-methylidenepentanoic acid
CID 19833814
5-[Di(propan-2-yl)amino]-2-methylidenepentanoic acid
CID 20155576

Frequently Asked Questions

What is the IUPAC name of 4-carboxypent-4-enyl-hexadecyl-dimethylazanium?
The IUPAC name of 4-carboxypent-4-enyl-hexadecyl-dimethylazanium (CID 19690476) is 4-carboxypent-4-enyl-hexadecyl-dimethylazanium.
What is the SMILES notation for 4-carboxypent-4-enyl-hexadecyl-dimethylazanium?
The canonical SMILES for 4-carboxypent-4-enyl-hexadecyl-dimethylazanium is C=C(CCC[N+](C)(C)CCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 4-carboxypent-4-enyl-hexadecyl-dimethylazanium?
The InChIKey is GHLDFXRDNKTOJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H47NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(3,4)22-19-20-23(2)24(26)27/h2,5-22H2,1,3-4H3/p+1.
What are the key properties of 4-carboxypent-4-enyl-hexadecyl-dimethylazanium?
4-carboxypent-4-enyl-hexadecyl-dimethylazanium has a molecular weight of 382.65 g/mol, XLogP of 6.97, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxypent-4-enyl-hexadecyl-dimethylazanium is sourced from PubChem (CID 19690476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).