dimethyl-[(Z)-2-oxononadec-10-enyl]-propylazanium chloride

C24H48ClNO — CID 175000550

IUPACdimethyl-[(Z)-2-oxononadec-10-enyl]-propylazanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C[N+](C)(C)CCC.[Cl-]
InChIInChI=1S/C24H48NO.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)23-25(3,4)22-6-2;/h13-14H,5-12,15-23H2,1-4H3;1H/q+1;/p-1/b14-13-;
InChIKeyHGPWTDYHHQQMHV-HPWRNOGASA-M
MW402.11 g/mol
LogP4.08
Rot. Bonds19

About dimethyl-[(Z)-2-oxononadec-10-enyl]-propylazanium chloride

dimethyl-[(Z)-2-oxononadec-10-enyl]-propylazanium chloride (PubChem CID 175000550) has the molecular formula C24H48ClNO and a molecular weight of 402.11 g/mol. Its IUPAC name is dimethyl-[(Z)-2-oxononadec-10-enyl]-propylazanium chloride.

Molecular Properties

Compound Namedimethyl-[(Z)-2-oxononadec-10-enyl]-propylazanium chloride
PubChem CID175000550
Molecular FormulaC24H48ClNO
Molecular Weight402.11 g/mol
Exact Mass401.34
IUPAC Namedimethyl-[(Z)-2-oxononadec-10-enyl]-propylazanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C[N+](C)(C)CCC.[Cl-]
InChIInChI=1S/C24H48NO.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)23-25(3,4)22-6-2;/h13-14H,5-12,15-23H2,1-4H3;1H/q+1;/p-1/b14-13-;
InChIKeyHGPWTDYHHQQMHV-HPWRNOGASA-M
XLogP4.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.11
LogP ≤ 54.08
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[(Z)-2-oxononadec-10-enyl]-propylazanium chloride?
The IUPAC name of dimethyl-[(Z)-2-oxononadec-10-enyl]-propylazanium chloride (CID 175000550) is dimethyl-[(Z)-2-oxononadec-10-enyl]-propylazanium chloride.
What is the SMILES notation for dimethyl-[(Z)-2-oxononadec-10-enyl]-propylazanium chloride?
The canonical SMILES for dimethyl-[(Z)-2-oxononadec-10-enyl]-propylazanium chloride is CCCCCCCC/C=C\CCCCCCCC(=O)C[N+](C)(C)CCC.[Cl-].
What is the InChIKey of dimethyl-[(Z)-2-oxononadec-10-enyl]-propylazanium chloride?
The InChIKey is HGPWTDYHHQQMHV-HPWRNOGASA-M. The full InChI is InChI=1S/C24H48NO.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)23-25(3,4)22-6-2;/h13-14H,5-12,15-23H2,1-4H3;1H/q+1;/p-1/b14-13-;.
What are the key properties of dimethyl-[(Z)-2-oxononadec-10-enyl]-propylazanium chloride?
dimethyl-[(Z)-2-oxononadec-10-enyl]-propylazanium chloride has a molecular weight of 402.11 g/mol, XLogP of 4.08, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(Z)-2-oxononadec-10-enyl]-propylazanium chloride is sourced from PubChem (CID 175000550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).