2-benzyl-1-(3-cyclohexylpropyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C22H35IN6 — CID 111947628

IUPAC2-benzyl-1-(3-cyclohexylpropyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCc1nnc(CN/C(=N/Cc2ccccc2)NCCCC2CCCCC2)n1C.I
InChIInChI=1S/C22H34N6.HI/c1-18-26-27-21(28(18)2)17-25-22(24-16-20-12-7-4-8-13-20)23-15-9-14-19-10-5-3-6-11-19;/h4,7-8,12-13,19H,3,5-6,9-11,14-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyROPLIHBZMPEEQP-UHFFFAOYSA-N
MW510.47 g/mol
LogP4.34
Rot. Bonds8

About 2-benzyl-1-(3-cyclohexylpropyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

2-benzyl-1-(3-cyclohexylpropyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111947628) has the molecular formula C22H35IN6 and a molecular weight of 510.47 g/mol. Its IUPAC name is 2-benzyl-1-(3-cyclohexylpropyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-1-(3-cyclohexylpropyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111947628
Molecular FormulaC22H35IN6
Molecular Weight510.47 g/mol
Exact Mass510.20
IUPAC Name2-benzyl-1-(3-cyclohexylpropyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCc1nnc(CN/C(=N/Cc2ccccc2)NCCCC2CCCCC2)n1C.I
InChIInChI=1S/C22H34N6.HI/c1-18-26-27-21(28(18)2)17-25-22(24-16-20-12-7-4-8-13-20)23-15-9-14-19-10-5-3-6-11-19;/h4,7-8,12-13,19H,3,5-6,9-11,14-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyROPLIHBZMPEEQP-UHFFFAOYSA-N
XLogP4.34
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.47
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-benzyl-1-(4-cyclopentylbutyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111609014
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943508
1-(3-cyclopentylpropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111946723
1-(3-cyclopentylpropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine
CID 111946943
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110953264
2-benzyl-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111278024
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005404
2-benzyl-1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111583777
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199915
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethylbutyl)guanidine;hydroiodide
CID 111891578
2-benzyl-1-[3-(2,4-dichlorophenyl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111720510
1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900312

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(3-cyclohexylpropyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-benzyl-1-(3-cyclohexylpropyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111947628) is 2-benzyl-1-(3-cyclohexylpropyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-1-(3-cyclohexylpropyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-benzyl-1-(3-cyclohexylpropyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is Cc1nnc(CN/C(=N/Cc2ccccc2)NCCCC2CCCCC2)n1C.I.
What is the InChIKey of 2-benzyl-1-(3-cyclohexylpropyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is ROPLIHBZMPEEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6.HI/c1-18-26-27-21(28(18)2)17-25-22(24-16-20-12-7-4-8-13-20)23-15-9-14-19-10-5-3-6-11-19;/h4,7-8,12-13,19H,3,5-6,9-11,14-17H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-benzyl-1-(3-cyclohexylpropyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
2-benzyl-1-(3-cyclohexylpropyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 510.47 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(3-cyclohexylpropyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111947628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).