dimethyl-bis(16-methylheptadecyl)azanium chloride

C38H80ClN — CID 23440613

IUPACdimethyl-bis(16-methylheptadecyl)azanium chloride
SMILESCC(C)CCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC(C)C.[Cl-]
InChIInChI=1S/C38H80N.ClH/c1-37(2)33-29-25-21-17-13-9-7-11-15-19-23-27-31-35-39(5,6)36-32-28-24-20-16-12-8-10-14-18-22-26-30-34-38(3)4;/h37-38H,7-36H2,1-6H3;1H/q+1;/p-1
InChIKeyQKFVHUYYDXUWJU-UHFFFAOYSA-M
MW586.52 g/mol
LogP10.30
Rot. Bonds32

About dimethyl-bis(16-methylheptadecyl)azanium chloride

dimethyl-bis(16-methylheptadecyl)azanium chloride (PubChem CID 23440613) has the molecular formula C38H80ClN and a molecular weight of 586.52 g/mol. Its IUPAC name is dimethyl-bis(16-methylheptadecyl)azanium chloride.

Molecular Properties

Compound Namedimethyl-bis(16-methylheptadecyl)azanium chloride
PubChem CID23440613
Molecular FormulaC38H80ClN
Molecular Weight586.52 g/mol
Exact Mass585.60
IUPAC Namedimethyl-bis(16-methylheptadecyl)azanium chloride
SMILESCC(C)CCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC(C)C.[Cl-]
InChIInChI=1S/C38H80N.ClH/c1-37(2)33-29-25-21-17-13-9-7-11-15-19-23-27-31-35-39(5,6)36-32-28-24-20-16-12-8-10-14-18-22-26-30-34-38(3)4;/h37-38H,7-36H2,1-6H3;1H/q+1;/p-1
InChIKeyQKFVHUYYDXUWJU-UHFFFAOYSA-M
XLogP10.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.52
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

dimethyl-bis(7-methyloctyl)azanium chloride
CID 18689480
dimethyl-bis(6-methylheptyl)azanium chloride
CID 86159074
hexadecyl-dimethyl-(5-methylhexyl)azanium
CID 160742680
ethyl-dimethyl-(16-methylheptadecyl)azanium
CID 11965084
methyl-tris(8-methylnonyl)azanium
CID 19958085
icosyl-dimethyl-(3-methylbutyl)azanium
CID 158632854
dimethyl-bis(16-methylheptadecyl)azanium;methyl sulfate
CID 23070334
N,N,16-trimethylheptadecan-1-amine oxide
CID 23129549
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
2,22-dimethyltricosane
CID 58100191
dimethyl-(21-methyl-18-silyldocosyl)-octadecylazanium
CID 151093423
trimethyl(4-methylpentyl)azanium chloride
CID 86159928

Frequently Asked Questions

What is the IUPAC name of dimethyl-bis(16-methylheptadecyl)azanium chloride?
The IUPAC name of dimethyl-bis(16-methylheptadecyl)azanium chloride (CID 23440613) is dimethyl-bis(16-methylheptadecyl)azanium chloride.
What is the SMILES notation for dimethyl-bis(16-methylheptadecyl)azanium chloride?
The canonical SMILES for dimethyl-bis(16-methylheptadecyl)azanium chloride is CC(C)CCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC(C)C.[Cl-].
What is the InChIKey of dimethyl-bis(16-methylheptadecyl)azanium chloride?
The InChIKey is QKFVHUYYDXUWJU-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H80N.ClH/c1-37(2)33-29-25-21-17-13-9-7-11-15-19-23-27-31-35-39(5,6)36-32-28-24-20-16-12-8-10-14-18-22-26-30-34-38(3)4;/h37-38H,7-36H2,1-6H3;1H/q+1;/p-1.
What are the key properties of dimethyl-bis(16-methylheptadecyl)azanium chloride?
dimethyl-bis(16-methylheptadecyl)azanium chloride has a molecular weight of 586.52 g/mol, XLogP of 10.30, 32 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis(16-methylheptadecyl)azanium chloride is sourced from PubChem (CID 23440613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).