4-methyl-5-[1-(3-methylcyclohex-2-en-1-yl)heptyl]-2,3-dihydro-1H-1,2,4-triazol-4-ium

C17H32N3+ — CID 174273109

IUPAC4-methyl-5-[1-(3-methylcyclohex-2-en-1-yl)heptyl]-2,3-dihydro-1H-1,2,4-triazol-4-ium
SMILESCCCCCCC(C1=[N+](C)CNN1)C1C=C(C)CCC1
InChIInChI=1S/C17H31N3/c1-4-5-6-7-11-16(17-19-18-13-20(17)3)15-10-8-9-14(2)12-15/h12,15-16,18H,4-11,13H2,1-3H3/p+1
InChIKeyVKAPHWKJALNECG-UHFFFAOYSA-O
MW278.46 g/mol
LogP3.43
Rot. Bonds7

About 4-methyl-5-[1-(3-methylcyclohex-2-en-1-yl)heptyl]-2,3-dihydro-1H-1,2,4-triazol-4-ium

4-methyl-5-[1-(3-methylcyclohex-2-en-1-yl)heptyl]-2,3-dihydro-1H-1,2,4-triazol-4-ium (PubChem CID 174273109) has the molecular formula C17H32N3+ and a molecular weight of 278.46 g/mol. Its IUPAC name is 4-methyl-5-[1-(3-methylcyclohex-2-en-1-yl)heptyl]-2,3-dihydro-1H-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name4-methyl-5-[1-(3-methylcyclohex-2-en-1-yl)heptyl]-2,3-dihydro-1H-1,2,4-triazol-4-ium
PubChem CID174273109
Molecular FormulaC17H32N3+
Molecular Weight278.46 g/mol
Exact Mass278.26
IUPAC Name4-methyl-5-[1-(3-methylcyclohex-2-en-1-yl)heptyl]-2,3-dihydro-1H-1,2,4-triazol-4-ium
SMILESCCCCCCC(C1=[N+](C)CNN1)C1C=C(C)CCC1
InChIInChI=1S/C17H31N3/c1-4-5-6-7-11-16(17-19-18-13-20(17)3)15-10-8-9-14(2)12-15/h12,15-16,18H,4-11,13H2,1-3H3/p+1
InChIKeyVKAPHWKJALNECG-UHFFFAOYSA-O
XLogP3.43
TPSA27.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[1-(3-methylcyclohex-2-en-1-yl)heptyl]-2,3-dihydro-1H-1,2,4-triazol-4-ium?
The IUPAC name of 4-methyl-5-[1-(3-methylcyclohex-2-en-1-yl)heptyl]-2,3-dihydro-1H-1,2,4-triazol-4-ium (CID 174273109) is 4-methyl-5-[1-(3-methylcyclohex-2-en-1-yl)heptyl]-2,3-dihydro-1H-1,2,4-triazol-4-ium.
What is the SMILES notation for 4-methyl-5-[1-(3-methylcyclohex-2-en-1-yl)heptyl]-2,3-dihydro-1H-1,2,4-triazol-4-ium?
The canonical SMILES for 4-methyl-5-[1-(3-methylcyclohex-2-en-1-yl)heptyl]-2,3-dihydro-1H-1,2,4-triazol-4-ium is CCCCCCC(C1=[N+](C)CNN1)C1C=C(C)CCC1.
What is the InChIKey of 4-methyl-5-[1-(3-methylcyclohex-2-en-1-yl)heptyl]-2,3-dihydro-1H-1,2,4-triazol-4-ium?
The InChIKey is VKAPHWKJALNECG-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H31N3/c1-4-5-6-7-11-16(17-19-18-13-20(17)3)15-10-8-9-14(2)12-15/h12,15-16,18H,4-11,13H2,1-3H3/p+1.
What are the key properties of 4-methyl-5-[1-(3-methylcyclohex-2-en-1-yl)heptyl]-2,3-dihydro-1H-1,2,4-triazol-4-ium?
4-methyl-5-[1-(3-methylcyclohex-2-en-1-yl)heptyl]-2,3-dihydro-1H-1,2,4-triazol-4-ium has a molecular weight of 278.46 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[1-(3-methylcyclohex-2-en-1-yl)heptyl]-2,3-dihydro-1H-1,2,4-triazol-4-ium is sourced from PubChem (CID 174273109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).