9-methyl-N,N-dioctyloctadecan-9-amine;hydrochloride

C35H74ClN — CID 175484802

IUPAC9-methyl-N,N-dioctyloctadecan-9-amine;hydrochloride
SMILESCCCCCCCCCC(C)(CCCCCCCC)N(CCCCCCCC)CCCCCCCC.Cl
InChIInChI=1S/C35H73N.ClH/c1-6-10-14-18-22-24-28-32-35(5,31-27-23-19-15-11-7-2)36(33-29-25-20-16-12-8-3)34-30-26-21-17-13-9-4;/h6-34H2,1-5H3;1H
InChIKeyTUYDKPZVOZBSQK-UHFFFAOYSA-N
MW544.44 g/mol
LogP13.08
Rot. Bonds30

About 9-methyl-N,N-dioctyloctadecan-9-amine;hydrochloride

9-methyl-N,N-dioctyloctadecan-9-amine;hydrochloride (PubChem CID 175484802) has the molecular formula C35H74ClN and a molecular weight of 544.44 g/mol. Its IUPAC name is 9-methyl-N,N-dioctyloctadecan-9-amine;hydrochloride.

Molecular Properties

Compound Name9-methyl-N,N-dioctyloctadecan-9-amine;hydrochloride
PubChem CID175484802
Molecular FormulaC35H74ClN
Molecular Weight544.44 g/mol
Exact Mass543.55
IUPAC Name9-methyl-N,N-dioctyloctadecan-9-amine;hydrochloride
SMILESCCCCCCCCCC(C)(CCCCCCCC)N(CCCCCCCC)CCCCCCCC.Cl
InChIInChI=1S/C35H73N.ClH/c1-6-10-14-18-22-24-28-32-35(5,31-27-23-19-15-11-7-2)36(33-29-25-20-16-12-8-3)34-30-26-21-17-13-9-4;/h6-34H2,1-5H3;1H
InChIKeyTUYDKPZVOZBSQK-UHFFFAOYSA-N
XLogP13.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.44
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-(4-methylheptan-4-yl)decan-1-amine
CID 154429867
2-methyl-N,N-dioctyloctan-2-amine
CID 139723132
N-hexadecyl-N-(2-methyldodecan-2-yl)hexadecan-1-amine
CID 139722634
N-dodecyl-N-(2-methyldecan-2-yl)dodecan-1-amine
CID 139723218
2-methyl-N,N-dipentyltetradecan-2-amine
CID 139724044
N,N-diheptyl-2-methylhexadecan-2-amine
CID 139723991
2-methyl-N,N-dipentyldodecan-2-amine
CID 139723912
N-tert-butyl-N-hexadecylhexadecan-1-amine;hydrochloride
CID 173228720
N-(2-methylpentan-2-yl)-N-tridecyltridecan-1-amine
CID 139722947
N-(2-methylhexan-2-yl)-N-nonylnonan-1-amine
CID 139722528
N-(2-methylpentan-2-yl)-N-nonylnonan-1-amine
CID 139723287
N,N-dibutyl-2-methyltridecan-2-amine
CID 139722589

Frequently Asked Questions

What is the IUPAC name of 9-methyl-N,N-dioctyloctadecan-9-amine;hydrochloride?
The IUPAC name of 9-methyl-N,N-dioctyloctadecan-9-amine;hydrochloride (CID 175484802) is 9-methyl-N,N-dioctyloctadecan-9-amine;hydrochloride.
What is the SMILES notation for 9-methyl-N,N-dioctyloctadecan-9-amine;hydrochloride?
The canonical SMILES for 9-methyl-N,N-dioctyloctadecan-9-amine;hydrochloride is CCCCCCCCCC(C)(CCCCCCCC)N(CCCCCCCC)CCCCCCCC.Cl.
What is the InChIKey of 9-methyl-N,N-dioctyloctadecan-9-amine;hydrochloride?
The InChIKey is TUYDKPZVOZBSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H73N.ClH/c1-6-10-14-18-22-24-28-32-35(5,31-27-23-19-15-11-7-2)36(33-29-25-20-16-12-8-3)34-30-26-21-17-13-9-4;/h6-34H2,1-5H3;1H.
What are the key properties of 9-methyl-N,N-dioctyloctadecan-9-amine;hydrochloride?
9-methyl-N,N-dioctyloctadecan-9-amine;hydrochloride has a molecular weight of 544.44 g/mol, XLogP of 13.08, 30 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-N,N-dioctyloctadecan-9-amine;hydrochloride is sourced from PubChem (CID 175484802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).