3-bromopropyl-heptyl-hexyl-methylazanium iodide

C17H37BrIN — CID 139955015

IUPAC3-bromopropyl-heptyl-hexyl-methylazanium iodide
SMILESCCCCCCC[N+](C)(CCCBr)CCCCCC.[I-]
InChIInChI=1S/C17H37BrN.HI/c1-4-6-8-10-12-16-19(3,17-13-14-18)15-11-9-7-5-2;/h4-17H2,1-3H3;1H/q+1;/p-1
InChIKeyNFUJJDJFFWXDMV-UHFFFAOYSA-M
MW462.30 g/mol
LogP2.77
Rot. Bonds14

About 3-bromopropyl-heptyl-hexyl-methylazanium iodide

3-bromopropyl-heptyl-hexyl-methylazanium iodide (PubChem CID 139955015) has the molecular formula C17H37BrIN and a molecular weight of 462.30 g/mol. Its IUPAC name is 3-bromopropyl-heptyl-hexyl-methylazanium iodide.

Molecular Properties

Compound Name3-bromopropyl-heptyl-hexyl-methylazanium iodide
PubChem CID139955015
Molecular FormulaC17H37BrIN
Molecular Weight462.30 g/mol
Exact Mass461.12
IUPAC Name3-bromopropyl-heptyl-hexyl-methylazanium iodide
SMILESCCCCCCC[N+](C)(CCCBr)CCCCCC.[I-]
InChIInChI=1S/C17H37BrN.HI/c1-4-6-8-10-12-16-19(3,17-13-14-18)15-11-9-7-5-2;/h4-17H2,1-3H3;1H/q+1;/p-1
InChIKeyNFUJJDJFFWXDMV-UHFFFAOYSA-M
XLogP2.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.30
LogP ≤ 52.77
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'}

Analyze 3-bromopropyl-heptyl-hexyl-methylazanium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-diheptyl-methylazanium chloride
CID 139954298
2-bromoethyl-methyl-di(undecyl)azanium iodide
CID 139956432
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
2-bromoethyl-methyl-di(undecyl)azanium
CID 139956248
methyl-tri(nonyl)azanium iodide
CID 88652767
trihexyl(methyl)azanium iodide
CID 87252050

Frequently Asked Questions

What is the IUPAC name of 3-bromopropyl-heptyl-hexyl-methylazanium iodide?
The IUPAC name of 3-bromopropyl-heptyl-hexyl-methylazanium iodide (CID 139955015) is 3-bromopropyl-heptyl-hexyl-methylazanium iodide.
What is the SMILES notation for 3-bromopropyl-heptyl-hexyl-methylazanium iodide?
The canonical SMILES for 3-bromopropyl-heptyl-hexyl-methylazanium iodide is CCCCCCC[N+](C)(CCCBr)CCCCCC.[I-].
What is the InChIKey of 3-bromopropyl-heptyl-hexyl-methylazanium iodide?
The InChIKey is NFUJJDJFFWXDMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H37BrN.HI/c1-4-6-8-10-12-16-19(3,17-13-14-18)15-11-9-7-5-2;/h4-17H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-bromopropyl-heptyl-hexyl-methylazanium iodide?
3-bromopropyl-heptyl-hexyl-methylazanium iodide has a molecular weight of 462.30 g/mol, XLogP of 2.77, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropyl-heptyl-hexyl-methylazanium iodide is sourced from PubChem (CID 139955015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).