3-bromopropyl-hexyl-methyl-pentylazanium chloride

C15H33BrClN — CID 139954068

IUPAC3-bromopropyl-hexyl-methyl-pentylazanium chloride
SMILESCCCCCC[N+](C)(CCCBr)CCCCC.[Cl-]
InChIInChI=1S/C15H33BrN.ClH/c1-4-6-8-10-14-17(3,15-11-12-16)13-9-7-5-2;/h4-15H2,1-3H3;1H/q+1;/p-1
InChIKeyHMGKRPOGSCBRLP-UHFFFAOYSA-M
MW342.79 g/mol
LogP1.99
Rot. Bonds12

About 3-bromopropyl-hexyl-methyl-pentylazanium chloride

3-bromopropyl-hexyl-methyl-pentylazanium chloride (PubChem CID 139954068) has the molecular formula C15H33BrClN and a molecular weight of 342.79 g/mol. Its IUPAC name is 3-bromopropyl-hexyl-methyl-pentylazanium chloride.

Molecular Properties

Compound Name3-bromopropyl-hexyl-methyl-pentylazanium chloride
PubChem CID139954068
Molecular FormulaC15H33BrClN
Molecular Weight342.79 g/mol
Exact Mass341.15
IUPAC Name3-bromopropyl-hexyl-methyl-pentylazanium chloride
SMILESCCCCCC[N+](C)(CCCBr)CCCCC.[Cl-]
InChIInChI=1S/C15H33BrN.ClH/c1-4-6-8-10-14-17(3,15-11-12-16)13-9-7-5-2;/h4-15H2,1-3H3;1H/q+1;/p-1
InChIKeyHMGKRPOGSCBRLP-UHFFFAOYSA-M
XLogP1.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 51.99
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-diheptyl-methylazanium chloride
CID 139954298
3-bromopropyl-heptyl-hexyl-methylazanium iodide
CID 139955015
4-bromobutyl-hexyl-methyl-pentylazanium iodide
CID 139954332
4-bromobutyl-methyl-di(undecyl)azanium iodide
CID 139956296
2-bromoethyl-methyl-di(tetradecyl)azanium
CID 19839235
2-bromoethyl-methyl-di(nonyl)azanium
CID 139956263
4-bromobutyl-dibutyl-methylazanium chloride
CID 139956491
2-bromoethyl-methyl-di(undecyl)azanium
CID 139956248
bis(2-bromoethyl)-methyl-tridecylazanium
CID 19826508
2-bromoethyl-didecyl-methylazanium iodide
CID 139956664
3-bromopropyl-dimethyl-tridecylazanium chloride
CID 139953004
2-bromoethyl-hexyl-methyl-octylazanium bromide
CID 139955432

Frequently Asked Questions

What is the IUPAC name of 3-bromopropyl-hexyl-methyl-pentylazanium chloride?
The IUPAC name of 3-bromopropyl-hexyl-methyl-pentylazanium chloride (CID 139954068) is 3-bromopropyl-hexyl-methyl-pentylazanium chloride.
What is the SMILES notation for 3-bromopropyl-hexyl-methyl-pentylazanium chloride?
The canonical SMILES for 3-bromopropyl-hexyl-methyl-pentylazanium chloride is CCCCCC[N+](C)(CCCBr)CCCCC.[Cl-].
What is the InChIKey of 3-bromopropyl-hexyl-methyl-pentylazanium chloride?
The InChIKey is HMGKRPOGSCBRLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H33BrN.ClH/c1-4-6-8-10-14-17(3,15-11-12-16)13-9-7-5-2;/h4-15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-bromopropyl-hexyl-methyl-pentylazanium chloride?
3-bromopropyl-hexyl-methyl-pentylazanium chloride has a molecular weight of 342.79 g/mol, XLogP of 1.99, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropyl-hexyl-methyl-pentylazanium chloride is sourced from PubChem (CID 139954068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).