1-[(1-butyltetrazol-5-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C13H26IN7O — CID 75423981

IUPAC1-[(1-butyltetrazol-5-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCCCn1nnnc1CN/C(=N/C)NCC1CCCO1.I
InChIInChI=1S/C13H25N7O.HI/c1-3-4-7-20-12(17-18-19-20)10-16-13(14-2)15-9-11-6-5-8-21-11;/h11H,3-10H2,1-2H3,(H2,14,15,16);1H
InChIKeyZYPAKNWXMPFKSY-UHFFFAOYSA-N
MW423.30 g/mol
LogP0.94
Rot. Bonds7

About 1-[(1-butyltetrazol-5-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-[(1-butyltetrazol-5-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 75423981) has the molecular formula C13H26IN7O and a molecular weight of 423.30 g/mol. Its IUPAC name is 1-[(1-butyltetrazol-5-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-butyltetrazol-5-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID75423981
Molecular FormulaC13H26IN7O
Molecular Weight423.30 g/mol
Exact Mass423.12
IUPAC Name1-[(1-butyltetrazol-5-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCCCn1nnnc1CN/C(=N/C)NCC1CCCO1.I
InChIInChI=1S/C13H25N7O.HI/c1-3-4-7-20-12(17-18-19-20)10-16-13(14-2)15-9-11-6-5-8-21-11;/h11H,3-10H2,1-2H3,(H2,14,15,16);1H
InChIKeyZYPAKNWXMPFKSY-UHFFFAOYSA-N
XLogP0.94
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methyl-1-(oxolan-2-ylmethyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111137720
2-methyl-1-(oxolan-2-ylmethyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111137721
1-(2,2-dicyclopropylethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111500027
1-(2-butoxyethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138914
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111510633
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111139817
1-(furan-3-ylmethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119130018
N-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]ethanamine
CID 62736301
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111510634
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111500018
2-methyl-1-(oxolan-2-ylmethyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111138980
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111502914

Frequently Asked Questions

What is the IUPAC name of 1-[(1-butyltetrazol-5-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(1-butyltetrazol-5-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 75423981) is 1-[(1-butyltetrazol-5-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-butyltetrazol-5-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(1-butyltetrazol-5-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is CCCCn1nnnc1CN/C(=N/C)NCC1CCCO1.I.
What is the InChIKey of 1-[(1-butyltetrazol-5-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is ZYPAKNWXMPFKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N7O.HI/c1-3-4-7-20-12(17-18-19-20)10-16-13(14-2)15-9-11-6-5-8-21-11;/h11H,3-10H2,1-2H3,(H2,14,15,16);1H.
What are the key properties of 1-[(1-butyltetrazol-5-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-[(1-butyltetrazol-5-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 423.30 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butyltetrazol-5-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 75423981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).