1-hexadecyl-1-methylazepan-1-ium bromide

C23H48BrN — CID 44612814

IUPAC1-hexadecyl-1-methylazepan-1-ium bromide
SMILESCCCCCCCCCCCCCCCC[N+]1(C)CCCCCC1.[Br-]
InChIInChI=1S/C23H48N.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24(2)22-19-16-17-20-23-24;/h3-23H2,1-2H3;1H/q+1;/p-1
InChIKeyVTBCTIIWJREGDC-UHFFFAOYSA-M
MW418.55 g/mol
LogP4.49
Rot. Bonds15

About 1-hexadecyl-1-methylazepan-1-ium bromide

1-hexadecyl-1-methylazepan-1-ium bromide (PubChem CID 44612814) has the molecular formula C23H48BrN and a molecular weight of 418.55 g/mol. Its IUPAC name is 1-hexadecyl-1-methylazepan-1-ium bromide.

Molecular Properties

Compound Name1-hexadecyl-1-methylazepan-1-ium bromide
PubChem CID44612814
Molecular FormulaC23H48BrN
Molecular Weight418.55 g/mol
Exact Mass417.30
IUPAC Name1-hexadecyl-1-methylazepan-1-ium bromide
SMILESCCCCCCCCCCCCCCCC[N+]1(C)CCCCCC1.[Br-]
InChIInChI=1S/C23H48N.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24(2)22-19-16-17-20-23-24;/h3-23H2,1-2H3;1H/q+1;/p-1
InChIKeyVTBCTIIWJREGDC-UHFFFAOYSA-M
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 54.49
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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Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-1-methylazepan-1-ium bromide?
The IUPAC name of 1-hexadecyl-1-methylazepan-1-ium bromide (CID 44612814) is 1-hexadecyl-1-methylazepan-1-ium bromide.
What is the SMILES notation for 1-hexadecyl-1-methylazepan-1-ium bromide?
The canonical SMILES for 1-hexadecyl-1-methylazepan-1-ium bromide is CCCCCCCCCCCCCCCC[N+]1(C)CCCCCC1.[Br-].
What is the InChIKey of 1-hexadecyl-1-methylazepan-1-ium bromide?
The InChIKey is VTBCTIIWJREGDC-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H48N.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24(2)22-19-16-17-20-23-24;/h3-23H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-hexadecyl-1-methylazepan-1-ium bromide?
1-hexadecyl-1-methylazepan-1-ium bromide has a molecular weight of 418.55 g/mol, XLogP of 4.49, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-1-methylazepan-1-ium bromide is sourced from PubChem (CID 44612814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).