1-[5-(diethylamino)pentan-2-yl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide

C16H34IN7 — CID 110998670

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1nnc(C)n1C.I
InChIInChI=1S/C16H33N7.HI/c1-7-23(8-2)11-9-10-13(3)19-16(17-5)18-12-15-21-20-14(4)22(15)6;/h13H,7-12H2,1-6H3,(H2,17,18,19);1H
InChIKeyXIHXZKNFFPOUSI-UHFFFAOYSA-N
MW451.40 g/mol
LogP1.92
Rot. Bonds9

About 1-[5-(diethylamino)pentan-2-yl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 110998670) has the molecular formula C16H34IN7 and a molecular weight of 451.40 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID110998670
Molecular FormulaC16H34IN7
Molecular Weight451.40 g/mol
Exact Mass451.19
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1nnc(C)n1C.I
InChIInChI=1S/C16H33N7.HI/c1-7-23(8-2)11-9-10-13(3)19-16(17-5)18-12-15-21-20-14(4)22(15)6;/h13H,7-12H2,1-6H3,(H2,17,18,19);1H
InChIKeyXIHXZKNFFPOUSI-UHFFFAOYSA-N
XLogP1.92
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 51.92
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-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 110999308
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110998960
1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111537493
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110999819
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 110998555
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 111791195
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111509822
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 110999861
1-[5-(diethylamino)pentan-2-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110997907
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110999901
1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111860157
1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111537488

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide (CID 110998670) is 1-[5-(diethylamino)pentan-2-yl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide is CCN(CC)CCCC(C)N/C(=N\C)NCc1nnc(C)n1C.I.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is XIHXZKNFFPOUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N7.HI/c1-7-23(8-2)11-9-10-13(3)19-16(17-5)18-12-15-21-20-14(4)22(15)6;/h13H,7-12H2,1-6H3,(H2,17,18,19);1H.
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide?
1-[5-(diethylamino)pentan-2-yl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 451.40 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110998670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).