4-bromobutyl-diheptyl-methylazanium chloride

C19H41BrClN — CID 139954298

IUPAC4-bromobutyl-diheptyl-methylazanium chloride
SMILESCCCCCCC[N+](C)(CCCCBr)CCCCCCC.[Cl-]
InChIInChI=1S/C19H41BrN.ClH/c1-4-6-8-10-13-17-21(3,19-15-12-16-20)18-14-11-9-7-5-2;/h4-19H2,1-3H3;1H/q+1;/p-1
InChIKeyAZJJJRNODJOHCN-UHFFFAOYSA-M
MW398.90 g/mol
LogP3.55
Rot. Bonds16

About 4-bromobutyl-diheptyl-methylazanium chloride

4-bromobutyl-diheptyl-methylazanium chloride (PubChem CID 139954298) has the molecular formula C19H41BrClN and a molecular weight of 398.90 g/mol. Its IUPAC name is 4-bromobutyl-diheptyl-methylazanium chloride.

Molecular Properties

Compound Name4-bromobutyl-diheptyl-methylazanium chloride
PubChem CID139954298
Molecular FormulaC19H41BrClN
Molecular Weight398.90 g/mol
Exact Mass397.21
IUPAC Name4-bromobutyl-diheptyl-methylazanium chloride
SMILESCCCCCCC[N+](C)(CCCCBr)CCCCCCC.[Cl-]
InChIInChI=1S/C19H41BrN.ClH/c1-4-6-8-10-13-17-21(3,19-15-12-16-20)18-14-11-9-7-5-2;/h4-19H2,1-3H3;1H/q+1;/p-1
InChIKeyAZJJJRNODJOHCN-UHFFFAOYSA-M
XLogP3.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.90
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-bromobutyl-hexyl-methyl-pentylazanium iodide
CID 139954332
4-bromobutyl-methyl-di(undecyl)azanium iodide
CID 139956296
3-bromopropyl-hexyl-methyl-pentylazanium chloride
CID 139954068
4-bromobutyl-dibutyl-methylazanium chloride
CID 139956491
3-bromopropyl-heptyl-hexyl-methylazanium iodide
CID 139955015
2-bromoethyl-methyl-di(tetradecyl)azanium
CID 19839235
2-bromoethyl-methyl-di(nonyl)azanium
CID 139956263
2-bromoethyl-methyl-di(undecyl)azanium
CID 139956248
bis(2-bromoethyl)-methyl-tridecylazanium
CID 19826508
2-bromoethyl-didecyl-methylazanium iodide
CID 139956664
2-bromoethyl-methyl-di(undecyl)azanium iodide
CID 139956432
2-bromoethyl-dihexyl-methylazanium bromide
CID 139955489

Frequently Asked Questions

What is the IUPAC name of 4-bromobutyl-diheptyl-methylazanium chloride?
The IUPAC name of 4-bromobutyl-diheptyl-methylazanium chloride (CID 139954298) is 4-bromobutyl-diheptyl-methylazanium chloride.
What is the SMILES notation for 4-bromobutyl-diheptyl-methylazanium chloride?
The canonical SMILES for 4-bromobutyl-diheptyl-methylazanium chloride is CCCCCCC[N+](C)(CCCCBr)CCCCCCC.[Cl-].
What is the InChIKey of 4-bromobutyl-diheptyl-methylazanium chloride?
The InChIKey is AZJJJRNODJOHCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H41BrN.ClH/c1-4-6-8-10-13-17-21(3,19-15-12-16-20)18-14-11-9-7-5-2;/h4-19H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-bromobutyl-diheptyl-methylazanium chloride?
4-bromobutyl-diheptyl-methylazanium chloride has a molecular weight of 398.90 g/mol, XLogP of 3.55, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutyl-diheptyl-methylazanium chloride is sourced from PubChem (CID 139954298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).