1-(6-methylheptan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C13H27IN6 — CID 111822416

IUPAC1-(6-methylheptan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/Cc1ncnn1C.I
InChIInChI=1S/C13H26N6.HI/c1-10(2)6-5-7-11(3)18-13(14)15-8-12-16-9-17-19(12)4;/h9-11H,5-8H2,1-4H3,(H3,14,15,18);1H
InChIKeyPIZGRENTJNFIFI-UHFFFAOYSA-N
MW394.31 g/mol
LogP2.05
Rot. Bonds7

About 1-(6-methylheptan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

1-(6-methylheptan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111822416) has the molecular formula C13H27IN6 and a molecular weight of 394.31 g/mol. Its IUPAC name is 1-(6-methylheptan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(6-methylheptan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111822416
Molecular FormulaC13H27IN6
Molecular Weight394.31 g/mol
Exact Mass394.13
IUPAC Name1-(6-methylheptan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/Cc1ncnn1C.I
InChIInChI=1S/C13H26N6.HI/c1-10(2)6-5-7-11(3)18-13(14)15-8-12-16-9-17-19(12)4;/h9-11H,5-8H2,1-4H3,(H3,14,15,18);1H
InChIKeyPIZGRENTJNFIFI-UHFFFAOYSA-N
XLogP2.05
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylguanidine
CID 130835589
1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111773352
1-(6-methylheptan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111911581
1-(6-methylheptan-2-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111066010
1-(6-methylheptan-2-yl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111066866
1-(6-methylheptan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111049027
1-(6-methylheptan-2-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111814164
1-(6-methylheptan-2-yl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 110029033
2-[(2-methoxy-4-pyridinyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111041582
1-(6-methylheptan-2-yl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111063330
2-[(4-methoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111024362
1-(6-methylheptan-2-yl)-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111089599

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylheptan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(6-methylheptan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111822416) is 1-(6-methylheptan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(6-methylheptan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(6-methylheptan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CC(C)CCCC(C)N/C(N)=N/Cc1ncnn1C.I.
What is the InChIKey of 1-(6-methylheptan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is PIZGRENTJNFIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N6.HI/c1-10(2)6-5-7-11(3)18-13(14)15-8-12-16-9-17-19(12)4;/h9-11H,5-8H2,1-4H3,(H3,14,15,18);1H.
What are the key properties of 1-(6-methylheptan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1-(6-methylheptan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 394.31 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylheptan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111822416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).