hexadecyl-dimethyl-[(E)-octadec-9-enyl]azanium chloride

C36H74ClN — CID 6439373

IUPAChexadecyl-dimethyl-[(E)-octadec-9-enyl]azanium chloride
SMILESCCCCCCCC/C=C/CCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C36H74N.ClH/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-37(3,4)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2;/h19,21H,5-18,20,22-36H2,1-4H3;1H/q+1;/p-1/b21-19+;
InChIKeyALZLKSRLVAVJDE-UXJRWBAGSA-M
MW556.45 g/mol
LogP9.59
Rot. Bonds31

About hexadecyl-dimethyl-[(E)-octadec-9-enyl]azanium chloride

hexadecyl-dimethyl-[(E)-octadec-9-enyl]azanium chloride (PubChem CID 6439373) has the molecular formula C36H74ClN and a molecular weight of 556.45 g/mol. Its IUPAC name is hexadecyl-dimethyl-[(E)-octadec-9-enyl]azanium chloride.

Molecular Properties

Compound Namehexadecyl-dimethyl-[(E)-octadec-9-enyl]azanium chloride
PubChem CID6439373
Molecular FormulaC36H74ClN
Molecular Weight556.45 g/mol
Exact Mass555.55
IUPAC Namehexadecyl-dimethyl-[(E)-octadec-9-enyl]azanium chloride
SMILESCCCCCCCC/C=C/CCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C36H74N.ClH/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-37(3,4)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2;/h19,21H,5-18,20,22-36H2,1-4H3;1H/q+1;/p-1/b21-19+;
InChIKeyALZLKSRLVAVJDE-UXJRWBAGSA-M
XLogP9.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.45
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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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Related Compounds

N,N-Dimethyl-9-octadecen-1-amine-N-oxide
CID 6435847
(Z)-N,N-dimethyloctadec-9-en-1-amine oxide
CID 61735
Oleyldimethylamine
CID 5357010
Oleyltrimethylammonium chloride
CID 6436370
13-Docosen-1-amine, N,N-dimethyl-, (13Z)-
CID 87068691
9-Octadecen-1-aminium, N-ethyl-N,N-dimethyl-, bromide (1:1)
CID 22958
Ethyldimethyl-oleylammonium bromide
CID 6433482
Ethyldimethyl-9-octadecenylammonium bromide
CID 20838111
Octadecen-1-amine, N,N-dimethyl-
CID 119807
Dioleylamine
CID 11214516
Dioleyldimethylammonium chloride
CID 6436349
(9Z)-N-Methyl-N-(9Z)-9-octadecenyl-9-octadecen-1-amine
CID 15706419

Frequently Asked Questions

What is the IUPAC name of hexadecyl-dimethyl-[(E)-octadec-9-enyl]azanium chloride?
The IUPAC name of hexadecyl-dimethyl-[(E)-octadec-9-enyl]azanium chloride (CID 6439373) is hexadecyl-dimethyl-[(E)-octadec-9-enyl]azanium chloride.
What is the SMILES notation for hexadecyl-dimethyl-[(E)-octadec-9-enyl]azanium chloride?
The canonical SMILES for hexadecyl-dimethyl-[(E)-octadec-9-enyl]azanium chloride is CCCCCCCC/C=C/CCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of hexadecyl-dimethyl-[(E)-octadec-9-enyl]azanium chloride?
The InChIKey is ALZLKSRLVAVJDE-UXJRWBAGSA-M. The full InChI is InChI=1S/C36H74N.ClH/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-37(3,4)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2;/h19,21H,5-18,20,22-36H2,1-4H3;1H/q+1;/p-1/b21-19+;.
What are the key properties of hexadecyl-dimethyl-[(E)-octadec-9-enyl]azanium chloride?
hexadecyl-dimethyl-[(E)-octadec-9-enyl]azanium chloride has a molecular weight of 556.45 g/mol, XLogP of 9.59, 31 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-dimethyl-[(E)-octadec-9-enyl]azanium chloride is sourced from PubChem (CID 6439373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).