butyl-(3-chloropropyl)-dihexylazanium iodide

C19H41ClIN — CID 139955210

IUPACbutyl-(3-chloropropyl)-dihexylazanium iodide
SMILESCCCCCC[N+](CCCC)(CCCCl)CCCCCC.[I-]
InChIInChI=1S/C19H41ClN.HI/c1-4-7-10-12-17-21(16-9-6-3,19-14-15-20)18-13-11-8-5-2;/h4-19H2,1-3H3;1H/q+1;/p-1
InChIKeyWJZWRHHWQPBBIB-UHFFFAOYSA-M
MW445.90 g/mol
LogP3.40
Rot. Bonds16

About butyl-(3-chloropropyl)-dihexylazanium iodide

butyl-(3-chloropropyl)-dihexylazanium iodide (PubChem CID 139955210) has the molecular formula C19H41ClIN and a molecular weight of 445.90 g/mol. Its IUPAC name is butyl-(3-chloropropyl)-dihexylazanium iodide.

Molecular Properties

Compound Namebutyl-(3-chloropropyl)-dihexylazanium iodide
PubChem CID139955210
Molecular FormulaC19H41ClIN
Molecular Weight445.90 g/mol
Exact Mass445.20
IUPAC Namebutyl-(3-chloropropyl)-dihexylazanium iodide
SMILESCCCCCC[N+](CCCC)(CCCCl)CCCCCC.[I-]
InChIInChI=1S/C19H41ClN.HI/c1-4-7-10-12-17-21(16-9-6-3,19-14-15-20)18-13-11-8-5-2;/h4-19H2,1-3H3;1H/q+1;/p-1
InChIKeyWJZWRHHWQPBBIB-UHFFFAOYSA-M
XLogP3.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 53.40
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 butyl-(3-chloropropyl)-dihexylazanium 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

3-chloropropyl(trihexyl)azanium
CID 139954200
butyl-heptyl-hexyl-pentylazanium iodide
CID 71382087
trioctyl(tetradecyl)azanium iodide
CID 87778484
dibutyl(diheptyl)azanium
CID 87534229
tributyl(hexadecyl)azanium
CID 3083031
tributyl(heptyl)azanium
CID 5003685
triheptyl(nonyl)azanium iodide
CID 87778959
di(nonyl)-dipentylazanium iodide
CID 87777668
diheptyl-di(tetradecyl)azanium iodide
CID 87778887
tributyl(triacontyl)azanium
CID 153322884
3-chloropropyl-dimethyl-octylazanium iodide
CID 139953735
tributyl(2-chloroethyl)azanium
CID 22114472

Frequently Asked Questions

What is the IUPAC name of butyl-(3-chloropropyl)-dihexylazanium iodide?
The IUPAC name of butyl-(3-chloropropyl)-dihexylazanium iodide (CID 139955210) is butyl-(3-chloropropyl)-dihexylazanium iodide.
What is the SMILES notation for butyl-(3-chloropropyl)-dihexylazanium iodide?
The canonical SMILES for butyl-(3-chloropropyl)-dihexylazanium iodide is CCCCCC[N+](CCCC)(CCCCl)CCCCCC.[I-].
What is the InChIKey of butyl-(3-chloropropyl)-dihexylazanium iodide?
The InChIKey is WJZWRHHWQPBBIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H41ClN.HI/c1-4-7-10-12-17-21(16-9-6-3,19-14-15-20)18-13-11-8-5-2;/h4-19H2,1-3H3;1H/q+1;/p-1.
What are the key properties of butyl-(3-chloropropyl)-dihexylazanium iodide?
butyl-(3-chloropropyl)-dihexylazanium iodide has a molecular weight of 445.90 g/mol, XLogP of 3.40, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-(3-chloropropyl)-dihexylazanium iodide is sourced from PubChem (CID 139955210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).