4-cyclohexyl-1,3-bis[2,6-di(propan-2-yl)phenyl]triazol-1-ium

C32H46N3+ — CID 67468327

IUPAC4-cyclohexyl-1,3-bis[2,6-di(propan-2-yl)phenyl]triazol-1-ium
SMILESCC(C)c1cccc(C(C)C)c1-n1n[n+](-c2c(C(C)C)cccc2C(C)C)cc1C1CCCCC1
InChIInChI=1S/C32H46N3/c1-21(2)26-16-12-17-27(22(3)4)31(26)34-20-30(25-14-10-9-11-15-25)35(33-34)32-28(23(5)6)18-13-19-29(32)24(7)8/h12-13,16-25H,9-11,14-15H2,1-8H3/q+1
InChIKeyJHMLBVZAUBZLBF-UHFFFAOYSA-N
MW472.74 g/mol
LogP8.69
Rot. Bonds7

About 4-cyclohexyl-1,3-bis[2,6-di(propan-2-yl)phenyl]triazol-1-ium

4-cyclohexyl-1,3-bis[2,6-di(propan-2-yl)phenyl]triazol-1-ium (PubChem CID 67468327) has the molecular formula C32H46N3+ and a molecular weight of 472.74 g/mol. Its IUPAC name is 4-cyclohexyl-1,3-bis[2,6-di(propan-2-yl)phenyl]triazol-1-ium.

Molecular Properties

Compound Name4-cyclohexyl-1,3-bis[2,6-di(propan-2-yl)phenyl]triazol-1-ium
PubChem CID67468327
Molecular FormulaC32H46N3+
Molecular Weight472.74 g/mol
Exact Mass472.37
IUPAC Name4-cyclohexyl-1,3-bis[2,6-di(propan-2-yl)phenyl]triazol-1-ium
SMILESCC(C)c1cccc(C(C)C)c1-n1n[n+](-c2c(C(C)C)cccc2C(C)C)cc1C1CCCCC1
InChIInChI=1S/C32H46N3/c1-21(2)26-16-12-17-27(22(3)4)31(26)34-20-30(25-14-10-9-11-15-25)35(33-34)32-28(23(5)6)18-13-19-29(32)24(7)8/h12-13,16-25H,9-11,14-15H2,1-8H3/q+1
InChIKeyJHMLBVZAUBZLBF-UHFFFAOYSA-N
XLogP8.69
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.74
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-1,3-bis[2,6-di(propan-2-yl)phenyl]triazol-1-ium?
The IUPAC name of 4-cyclohexyl-1,3-bis[2,6-di(propan-2-yl)phenyl]triazol-1-ium (CID 67468327) is 4-cyclohexyl-1,3-bis[2,6-di(propan-2-yl)phenyl]triazol-1-ium.
What is the SMILES notation for 4-cyclohexyl-1,3-bis[2,6-di(propan-2-yl)phenyl]triazol-1-ium?
The canonical SMILES for 4-cyclohexyl-1,3-bis[2,6-di(propan-2-yl)phenyl]triazol-1-ium is CC(C)c1cccc(C(C)C)c1-n1n[n+](-c2c(C(C)C)cccc2C(C)C)cc1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-1,3-bis[2,6-di(propan-2-yl)phenyl]triazol-1-ium?
The InChIKey is JHMLBVZAUBZLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N3/c1-21(2)26-16-12-17-27(22(3)4)31(26)34-20-30(25-14-10-9-11-15-25)35(33-34)32-28(23(5)6)18-13-19-29(32)24(7)8/h12-13,16-25H,9-11,14-15H2,1-8H3/q+1.
What are the key properties of 4-cyclohexyl-1,3-bis[2,6-di(propan-2-yl)phenyl]triazol-1-ium?
4-cyclohexyl-1,3-bis[2,6-di(propan-2-yl)phenyl]triazol-1-ium has a molecular weight of 472.74 g/mol, XLogP of 8.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-1,3-bis[2,6-di(propan-2-yl)phenyl]triazol-1-ium is sourced from PubChem (CID 67468327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).