1-hexadecyl-1-methylazocan-1-ium bromide

C24H50BrN — CID 44612945

IUPAC1-hexadecyl-1-methylazocan-1-ium bromide
SMILESCCCCCCCCCCCCCCCC[N+]1(C)CCCCCCC1.[Br-]
InChIInChI=1S/C24H50N.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-25(2)23-20-17-15-18-21-24-25;/h3-24H2,1-2H3;1H/q+1;/p-1
InChIKeyOLFARTNPHNGNFU-UHFFFAOYSA-M
MW432.58 g/mol
LogP4.88
Rot. Bonds15

About 1-hexadecyl-1-methylazocan-1-ium bromide

1-hexadecyl-1-methylazocan-1-ium bromide (PubChem CID 44612945) has the molecular formula C24H50BrN and a molecular weight of 432.58 g/mol. Its IUPAC name is 1-hexadecyl-1-methylazocan-1-ium bromide.

Molecular Properties

Compound Name1-hexadecyl-1-methylazocan-1-ium bromide
PubChem CID44612945
Molecular FormulaC24H50BrN
Molecular Weight432.58 g/mol
Exact Mass431.31
IUPAC Name1-hexadecyl-1-methylazocan-1-ium bromide
SMILESCCCCCCCCCCCCCCCC[N+]1(C)CCCCCCC1.[Br-]
InChIInChI=1S/C24H50N.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-25(2)23-20-17-15-18-21-24-25;/h3-24H2,1-2H3;1H/q+1;/p-1
InChIKeyOLFARTNPHNGNFU-UHFFFAOYSA-M
XLogP4.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.58
LogP ≤ 54.88
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

1-methyl-1-nonylpyrrolidin-1-ium
CID 66835403
1-methyl-1-undecylpyrrolidin-1-ium cyanide
CID 171570218
1-methyl-1-[10-(1-methylpiperidin-1-ium-1-yl)decyl]piperidin-1-ium
CID 3048054
1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]pyrrolidin-1-ium bromide
CID 156595016
1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium
CID 101485350
1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium
CID 10650384
1-decyl-1-methylpyrrolidin-1-ium;pyrrolidine;bromide;hydrobromide
CID 173426187
tetrakis(fluoro(dioxido)borane);octakis(1-hexyl-1-methylpyrrolidin-1-ium)
CID 173104248
1-butyl-1-methylpyrrolidin-1-ium iodide
CID 11076461
1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide
CID 156717813
1-heptyl-1-methylpyrrolidin-1-ium acetate
CID 171569618
1-heptyl-1-methylpyrrolidin-1-ium;methanesulfonate
CID 171569555

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-1-methylazocan-1-ium bromide?
The IUPAC name of 1-hexadecyl-1-methylazocan-1-ium bromide (CID 44612945) is 1-hexadecyl-1-methylazocan-1-ium bromide.
What is the SMILES notation for 1-hexadecyl-1-methylazocan-1-ium bromide?
The canonical SMILES for 1-hexadecyl-1-methylazocan-1-ium bromide is CCCCCCCCCCCCCCCC[N+]1(C)CCCCCCC1.[Br-].
What is the InChIKey of 1-hexadecyl-1-methylazocan-1-ium bromide?
The InChIKey is OLFARTNPHNGNFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H50N.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-25(2)23-20-17-15-18-21-24-25;/h3-24H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-hexadecyl-1-methylazocan-1-ium bromide?
1-hexadecyl-1-methylazocan-1-ium bromide has a molecular weight of 432.58 g/mol, XLogP of 4.88, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-1-methylazocan-1-ium bromide is sourced from PubChem (CID 44612945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).