2-[2-(dimethylamino)-3-ethylpentyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide

C18H38IN7 — CID 111699358

IUPAC2-[2-(dimethylamino)-3-ethylpentyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C(CC)CC)N(C)C)NCCn1cnnc1CC.I
InChIInChI=1S/C18H37N7.HI/c1-7-15(8-2)16(24(5)6)13-21-18(19-10-4)20-11-12-25-14-22-23-17(25)9-3;/h14-16H,7-13H2,1-6H3,(H2,19,20,21);1H
InChIKeyBCZMTCRMVDMYDL-UHFFFAOYSA-N
MW479.46 g/mol
LogP2.38
Rot. Bonds11

About 2-[2-(dimethylamino)-3-ethylpentyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide

2-[2-(dimethylamino)-3-ethylpentyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111699358) has the molecular formula C18H38IN7 and a molecular weight of 479.46 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-3-ethylpentyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-3-ethylpentyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111699358
Molecular FormulaC18H38IN7
Molecular Weight479.46 g/mol
Exact Mass479.22
IUPAC Name2-[2-(dimethylamino)-3-ethylpentyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C(CC)CC)N(C)C)NCCn1cnnc1CC.I
InChIInChI=1S/C18H37N7.HI/c1-7-15(8-2)16(24(5)6)13-21-18(19-10-4)20-11-12-25-14-22-23-17(25)9-3;/h14-16H,7-13H2,1-6H3,(H2,19,20,21);1H
InChIKeyBCZMTCRMVDMYDL-UHFFFAOYSA-N
XLogP2.38
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

1-ethyl-2-(2-ethylbutyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111990070
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111698514
2-(2,2-diphenylethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111516876
2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111517355
2-[2-(diethylamino)-4-methylpentyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111701386
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutyl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 111495001
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111698931
2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700631
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111698756
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111699653
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111988669
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111988659

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-3-ethylpentyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(dimethylamino)-3-ethylpentyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide (CID 111699358) is 2-[2-(dimethylamino)-3-ethylpentyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(dimethylamino)-3-ethylpentyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(dimethylamino)-3-ethylpentyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C(CC)CC)N(C)C)NCCn1cnnc1CC.I.
What is the InChIKey of 2-[2-(dimethylamino)-3-ethylpentyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is BCZMTCRMVDMYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N7.HI/c1-7-15(8-2)16(24(5)6)13-21-18(19-10-4)20-11-12-25-14-22-23-17(25)9-3;/h14-16H,7-13H2,1-6H3,(H2,19,20,21);1H.
What are the key properties of 2-[2-(dimethylamino)-3-ethylpentyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide?
2-[2-(dimethylamino)-3-ethylpentyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 479.46 g/mol, XLogP of 2.38, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-3-ethylpentyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111699358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).