1,2-dibutyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide

C16H33IN6 — CID 111511127

IUPAC1,2-dibutyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
SMILESCCCC/N=C(/NCCn1cnnc1CC)N(C)CCCC.I
InChIInChI=1S/C16H32N6.HI/c1-5-8-10-17-16(21(4)12-9-6-2)18-11-13-22-14-19-20-15(22)7-3;/h14H,5-13H2,1-4H3,(H,17,18);1H
InChIKeyFMMJSYDIVXUIKC-UHFFFAOYSA-N
MW436.39 g/mol
LogP2.94
Rot. Bonds10

About 1,2-dibutyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide

1,2-dibutyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide (PubChem CID 111511127) has the molecular formula C16H33IN6 and a molecular weight of 436.39 g/mol. Its IUPAC name is 1,2-dibutyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dibutyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
PubChem CID111511127
Molecular FormulaC16H33IN6
Molecular Weight436.39 g/mol
Exact Mass436.18
IUPAC Name1,2-dibutyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
SMILESCCCC/N=C(/NCCn1cnnc1CC)N(C)CCCC.I
InChIInChI=1S/C16H32N6.HI/c1-5-8-10-17-16(21(4)12-9-6-2)18-11-13-22-14-19-20-15(22)7-3;/h14H,5-13H2,1-4H3,(H,17,18);1H
InChIKeyFMMJSYDIVXUIKC-UHFFFAOYSA-N
XLogP2.94
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
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

1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)guanidine
CID 111511134
2-[[N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111510044
2-benzyl-1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine
CID 111511146
N-tert-butyl-2-[[N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide
CID 111518447
1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(thiophen-2-ylmethyl)guanidine
CID 111511174
2-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111514285
2-butyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111701393
2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
CID 111514677
3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109483316
1,2-dibenzyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
CID 111492611
2-[[butylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111517307
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(furan-2-ylmethyl)-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111515462

Frequently Asked Questions

What is the IUPAC name of 1,2-dibutyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 1,2-dibutyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide (CID 111511127) is 1,2-dibutyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1,2-dibutyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 1,2-dibutyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide is CCCC/N=C(/NCCn1cnnc1CC)N(C)CCCC.I.
What is the InChIKey of 1,2-dibutyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide?
The InChIKey is FMMJSYDIVXUIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N6.HI/c1-5-8-10-17-16(21(4)12-9-6-2)18-11-13-22-14-19-20-15(22)7-3;/h14H,5-13H2,1-4H3,(H,17,18);1H.
What are the key properties of 1,2-dibutyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide?
1,2-dibutyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide has a molecular weight of 436.39 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibutyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111511127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).