1-carboxynonadecan-2-yl-methyl-bis(prop-2-enyl)azanium chloride

C27H52ClNO2 — CID 175115781

IUPAC1-carboxynonadecan-2-yl-methyl-bis(prop-2-enyl)azanium chloride
SMILESC=CC[N+](C)(CC=C)C(CCCCCCCCCCCCCCCCC)CC(=O)O.[Cl-]
InChIInChI=1S/C27H51NO2.ClH/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(25-27(29)30)28(4,23-6-2)24-7-3;/h6-7,26H,2-3,5,8-25H2,1,4H3;1H
InChIKeyUSWGELJNLBXWRN-UHFFFAOYSA-N
MW458.17 g/mol
LogP4.91
Rot. Bonds23

About 1-carboxynonadecan-2-yl-methyl-bis(prop-2-enyl)azanium chloride

1-carboxynonadecan-2-yl-methyl-bis(prop-2-enyl)azanium chloride (PubChem CID 175115781) has the molecular formula C27H52ClNO2 and a molecular weight of 458.17 g/mol. Its IUPAC name is 1-carboxynonadecan-2-yl-methyl-bis(prop-2-enyl)azanium chloride.

Molecular Properties

Compound Name1-carboxynonadecan-2-yl-methyl-bis(prop-2-enyl)azanium chloride
PubChem CID175115781
Molecular FormulaC27H52ClNO2
Molecular Weight458.17 g/mol
Exact Mass457.37
IUPAC Name1-carboxynonadecan-2-yl-methyl-bis(prop-2-enyl)azanium chloride
SMILESC=CC[N+](C)(CC=C)C(CCCCCCCCCCCCCCCCC)CC(=O)O.[Cl-]
InChIInChI=1S/C27H51NO2.ClH/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(25-27(29)30)28(4,23-6-2)24-7-3;/h6-7,26H,2-3,5,8-25H2,1,4H3;1H
InChIKeyUSWGELJNLBXWRN-UHFFFAOYSA-N
XLogP4.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.17
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-carboxynonadecan-2-yl-methyl-bis(prop-2-enyl)azanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-carboxynonadecan-2-yl-methyl-bis(prop-2-enyl)azanium chloride?
The IUPAC name of 1-carboxynonadecan-2-yl-methyl-bis(prop-2-enyl)azanium chloride (CID 175115781) is 1-carboxynonadecan-2-yl-methyl-bis(prop-2-enyl)azanium chloride.
What is the SMILES notation for 1-carboxynonadecan-2-yl-methyl-bis(prop-2-enyl)azanium chloride?
The canonical SMILES for 1-carboxynonadecan-2-yl-methyl-bis(prop-2-enyl)azanium chloride is C=CC[N+](C)(CC=C)C(CCCCCCCCCCCCCCCCC)CC(=O)O.[Cl-].
What is the InChIKey of 1-carboxynonadecan-2-yl-methyl-bis(prop-2-enyl)azanium chloride?
The InChIKey is USWGELJNLBXWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51NO2.ClH/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(25-27(29)30)28(4,23-6-2)24-7-3;/h6-7,26H,2-3,5,8-25H2,1,4H3;1H.
What are the key properties of 1-carboxynonadecan-2-yl-methyl-bis(prop-2-enyl)azanium chloride?
1-carboxynonadecan-2-yl-methyl-bis(prop-2-enyl)azanium chloride has a molecular weight of 458.17 g/mol, XLogP of 4.91, 23 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxynonadecan-2-yl-methyl-bis(prop-2-enyl)azanium chloride is sourced from PubChem (CID 175115781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).