1-butyl-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide

C12H28IN3 — CID 111150099

IUPAC1-butyl-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCCCC(C)C.I
InChIInChI=1S/C12H27N3.HI/c1-5-6-9-14-12(13-4)15-10-7-8-11(2)3;/h11H,5-10H2,1-4H3,(H2,13,14,15);1H
InChIKeyGAXKETBGBMVNRH-UHFFFAOYSA-N
MW341.28 g/mol
LogP3.01
Rot. Bonds7

About 1-butyl-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide

1-butyl-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide (PubChem CID 111150099) has the molecular formula C12H28IN3 and a molecular weight of 341.28 g/mol. Its IUPAC name is 1-butyl-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
PubChem CID111150099
Molecular FormulaC12H28IN3
Molecular Weight341.28 g/mol
Exact Mass341.13
IUPAC Name1-butyl-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCCCC(C)C.I
InChIInChI=1S/C12H27N3.HI/c1-5-6-9-14-12(13-4)15-10-7-8-11(2)3;/h11H,5-10H2,1-4H3,(H2,13,14,15);1H
InChIKeyGAXKETBGBMVNRH-UHFFFAOYSA-N
XLogP3.01
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-butyl-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide 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

1-butyl-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111151709
1-[3-(diethylamino)propyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943172
2-methyl-1-(4-methylpentyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345700
2-methyl-1,3-bis(3-methylbutyl)guanidine;hydroiodide
CID 110978186
N-butyl-4-[[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111943456
2-methyl-1-(4-methylpentyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111943074
ethyl 4-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]butanoate;hydroiodide
CID 111943374
1-butyl-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
CID 111778360
1-butyl-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine
CID 111692306
2-methyl-1-(4-methylpentyl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416788
1-N-butyl-1-N'-(4-methylpentyl)ethene-1,1-diamine
CID 170319243
1-amino-2-methyl-3-(5-methylhexyl)guanidine
CID 104882389

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide (CID 111150099) is 1-butyl-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide is CCCCN/C(=N\C)NCCCC(C)C.I.
What is the InChIKey of 1-butyl-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide?
The InChIKey is GAXKETBGBMVNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3.HI/c1-5-6-9-14-12(13-4)15-10-7-8-11(2)3;/h11H,5-10H2,1-4H3,(H2,13,14,15);1H.
What are the key properties of 1-butyl-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide?
1-butyl-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide has a molecular weight of 341.28 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide is sourced from PubChem (CID 111150099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).