4-bromobutyl-hexyl-methyl-pentylazanium iodide

C16H35BrIN — CID 139954332

IUPAC4-bromobutyl-hexyl-methyl-pentylazanium iodide
SMILESCCCCCC[N+](C)(CCCCC)CCCCBr.[I-]
InChIInChI=1S/C16H35BrN.HI/c1-4-6-8-11-15-18(3,14-10-7-5-2)16-12-9-13-17;/h4-16H2,1-3H3;1H/q+1;/p-1
InChIKeyKGKQVFWWXDVNSY-UHFFFAOYSA-M
MW448.27 g/mol
LogP2.38
Rot. Bonds13

About 4-bromobutyl-hexyl-methyl-pentylazanium iodide

4-bromobutyl-hexyl-methyl-pentylazanium iodide (PubChem CID 139954332) has the molecular formula C16H35BrIN and a molecular weight of 448.27 g/mol. Its IUPAC name is 4-bromobutyl-hexyl-methyl-pentylazanium iodide.

Molecular Properties

Compound Name4-bromobutyl-hexyl-methyl-pentylazanium iodide
PubChem CID139954332
Molecular FormulaC16H35BrIN
Molecular Weight448.27 g/mol
Exact Mass447.10
IUPAC Name4-bromobutyl-hexyl-methyl-pentylazanium iodide
SMILESCCCCCC[N+](C)(CCCCC)CCCCBr.[I-]
InChIInChI=1S/C16H35BrN.HI/c1-4-6-8-11-15-18(3,14-10-7-5-2)16-12-9-13-17;/h4-16H2,1-3H3;1H/q+1;/p-1
InChIKeyKGKQVFWWXDVNSY-UHFFFAOYSA-M
XLogP2.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.27
LogP ≤ 52.38
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-bromobutyl-methyl-di(undecyl)azanium iodide
CID 139956296
4-bromobutyl-diheptyl-methylazanium chloride
CID 139954298
3-bromopropyl-heptyl-hexyl-methylazanium iodide
CID 139955015
2-bromoethyl-methyl-di(undecyl)azanium iodide
CID 139956432
3-bromopropyl-hexyl-methyl-pentylazanium chloride
CID 139954068
2-bromoethyl-didecyl-methylazanium iodide
CID 139956664
bis(2-bromoethyl)-methyl-tridecylazanium
CID 19826508
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
trihexyl(methyl)azanium iodide
CID 87252050

Frequently Asked Questions

What is the IUPAC name of 4-bromobutyl-hexyl-methyl-pentylazanium iodide?
The IUPAC name of 4-bromobutyl-hexyl-methyl-pentylazanium iodide (CID 139954332) is 4-bromobutyl-hexyl-methyl-pentylazanium iodide.
What is the SMILES notation for 4-bromobutyl-hexyl-methyl-pentylazanium iodide?
The canonical SMILES for 4-bromobutyl-hexyl-methyl-pentylazanium iodide is CCCCCC[N+](C)(CCCCC)CCCCBr.[I-].
What is the InChIKey of 4-bromobutyl-hexyl-methyl-pentylazanium iodide?
The InChIKey is KGKQVFWWXDVNSY-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H35BrN.HI/c1-4-6-8-11-15-18(3,14-10-7-5-2)16-12-9-13-17;/h4-16H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-bromobutyl-hexyl-methyl-pentylazanium iodide?
4-bromobutyl-hexyl-methyl-pentylazanium iodide has a molecular weight of 448.27 g/mol, XLogP of 2.38, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutyl-hexyl-methyl-pentylazanium iodide is sourced from PubChem (CID 139954332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).