5-[(3-butylimidazol-1-ium-1-yl)methyl]-2H-tetrazole

C9H15N6+ — CID 66560142

IUPAC5-[(3-butylimidazol-1-ium-1-yl)methyl]-2H-tetrazole
SMILESCCCCn1cc[n+](Cc2nn[nH]n2)c1
InChIInChI=1S/C9H15N6/c1-2-3-4-14-5-6-15(8-14)7-9-10-12-13-11-9/h5-6,8H,2-4,7H2,1H3,(H,10,11,12,13)/q+1
InChIKeyQJMWRYGLKVACCH-UHFFFAOYSA-N
MW207.26 g/mol
LogP0.14
Rot. Bonds5

About 5-[(3-butylimidazol-1-ium-1-yl)methyl]-2H-tetrazole

5-[(3-butylimidazol-1-ium-1-yl)methyl]-2H-tetrazole (PubChem CID 66560142) has the molecular formula C9H15N6+ and a molecular weight of 207.26 g/mol. Its IUPAC name is 5-[(3-butylimidazol-1-ium-1-yl)methyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[(3-butylimidazol-1-ium-1-yl)methyl]-2H-tetrazole
PubChem CID66560142
Molecular FormulaC9H15N6+
Molecular Weight207.26 g/mol
Exact Mass207.14
IUPAC Name5-[(3-butylimidazol-1-ium-1-yl)methyl]-2H-tetrazole
SMILESCCCCn1cc[n+](Cc2nn[nH]n2)c1
InChIInChI=1S/C9H15N6/c1-2-3-4-14-5-6-15(8-14)7-9-10-12-13-11-9/h5-6,8H,2-4,7H2,1H3,(H,10,11,12,13)/q+1
InChIKeyQJMWRYGLKVACCH-UHFFFAOYSA-N
XLogP0.14
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[[10-[(3-butylimidazol-1-ium-1-yl)methyl]anthracen-9-yl]methyl]imidazol-3-ium
CID 102468298
2-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-benzimidazole
CID 10332553
1-butyl-3-propylimidazol-3-ium bromide
CID 16720567
1-butyl-3-[[2-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium dihexafluorophosphate
CID 139239498
1-[[2-bromo-3-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-butylimidazol-1-ium dibromide
CID 56595585
1-butyl-3-nonadecylimidazol-3-ium
CID 87809769
1-butyl-3-(cyclopenta-1,2,4-trien-1-ylmethyl)imidazol-3-ium
CID 177416313
1-butyl-3-octylimidazol-3-ium bromide
CID 138617343
1-butyl-3-octylimidazol-3-ium iodide
CID 141228850
1-benzyl-3-heptylimidazol-1-ium
CID 87809088
1-benzyl-3-pentadecylimidazol-1-ium
CID 87812078
1-propyl-3-[4-(3-propylimidazol-3-ium-1-yl)butyl]imidazol-1-ium
CID 118040993

Frequently Asked Questions

What is the IUPAC name of 5-[(3-butylimidazol-1-ium-1-yl)methyl]-2H-tetrazole?
The IUPAC name of 5-[(3-butylimidazol-1-ium-1-yl)methyl]-2H-tetrazole (CID 66560142) is 5-[(3-butylimidazol-1-ium-1-yl)methyl]-2H-tetrazole.
What is the SMILES notation for 5-[(3-butylimidazol-1-ium-1-yl)methyl]-2H-tetrazole?
The canonical SMILES for 5-[(3-butylimidazol-1-ium-1-yl)methyl]-2H-tetrazole is CCCCn1cc[n+](Cc2nn[nH]n2)c1.
What is the InChIKey of 5-[(3-butylimidazol-1-ium-1-yl)methyl]-2H-tetrazole?
The InChIKey is QJMWRYGLKVACCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N6/c1-2-3-4-14-5-6-15(8-14)7-9-10-12-13-11-9/h5-6,8H,2-4,7H2,1H3,(H,10,11,12,13)/q+1.
What are the key properties of 5-[(3-butylimidazol-1-ium-1-yl)methyl]-2H-tetrazole?
5-[(3-butylimidazol-1-ium-1-yl)methyl]-2H-tetrazole has a molecular weight of 207.26 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-butylimidazol-1-ium-1-yl)methyl]-2H-tetrazole is sourced from PubChem (CID 66560142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).