heptadecan-2-yl-hexadecyl-dimethylazanium

C35H74N+ — CID 175181629

IUPACheptadecan-2-yl-hexadecyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C(C)CCCCCCCCCCCCCCC
InChIInChI=1S/C35H74N/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36(4,5)35(3)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h35H,6-34H2,1-5H3/q+1
InChIKeyIDVZIGKGPXBQBB-UHFFFAOYSA-N
MW508.98 g/mol
LogP12.41
Rot. Bonds30

About heptadecan-2-yl-hexadecyl-dimethylazanium

heptadecan-2-yl-hexadecyl-dimethylazanium (PubChem CID 175181629) has the molecular formula C35H74N+ and a molecular weight of 508.98 g/mol. Its IUPAC name is heptadecan-2-yl-hexadecyl-dimethylazanium.

Molecular Properties

Compound Nameheptadecan-2-yl-hexadecyl-dimethylazanium
PubChem CID175181629
Molecular FormulaC35H74N+
Molecular Weight508.98 g/mol
Exact Mass508.58
IUPAC Nameheptadecan-2-yl-hexadecyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C(C)CCCCCCCCCCCCCCC
InChIInChI=1S/C35H74N/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36(4,5)35(3)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h35H,6-34H2,1-5H3/q+1
InChIKeyIDVZIGKGPXBQBB-UHFFFAOYSA-N
XLogP12.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds30
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.98
LogP ≤ 512.41
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

decyl-dimethyl-pentadecan-2-ylazanium
CID 88599864
decan-2-yl-dimethyl-pentadecylazanium
CID 87697488
hexadecan-2-yl-hexadecyl-dimethylazanium chloride
CID 141338407
butyl-dimethyl-pentan-2-ylazanium
CID 123184718
ethyl-heptan-2-yl-dimethylazanium
CID 123202760
N-methyl-N-tetradecylheptadecan-2-amine oxide
CID 88638529
hexadecyl-hydroxy-methyl-octadecan-2-ylazanium
CID 23070330
docosan-2-yl(trimethyl)azanium
CID 141375855
3-[icosyl(dimethyl)azaniumyl]butane-1-sulfonate
CID 21393072
dimethyl-nonacosan-13-yl-octadecylazanium chloride
CID 176902314
dimethyl-octadecyl-octan-3-ylazanium
CID 22995160
dodecyl(trimethyl)azanium;trimethyl(tetradecan-2-yl)azanium;dibromide
CID 173166740

Frequently Asked Questions

What is the IUPAC name of heptadecan-2-yl-hexadecyl-dimethylazanium?
The IUPAC name of heptadecan-2-yl-hexadecyl-dimethylazanium (CID 175181629) is heptadecan-2-yl-hexadecyl-dimethylazanium.
What is the SMILES notation for heptadecan-2-yl-hexadecyl-dimethylazanium?
The canonical SMILES for heptadecan-2-yl-hexadecyl-dimethylazanium is CCCCCCCCCCCCCCCC[N+](C)(C)C(C)CCCCCCCCCCCCCCC.
What is the InChIKey of heptadecan-2-yl-hexadecyl-dimethylazanium?
The InChIKey is IDVZIGKGPXBQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H74N/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36(4,5)35(3)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h35H,6-34H2,1-5H3/q+1.
What are the key properties of heptadecan-2-yl-hexadecyl-dimethylazanium?
heptadecan-2-yl-hexadecyl-dimethylazanium has a molecular weight of 508.98 g/mol, XLogP of 12.41, 30 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-2-yl-hexadecyl-dimethylazanium is sourced from PubChem (CID 175181629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).