1,3-bis[2,6-di(propan-2-yl)phenyl]-5-phenyl-N-prop-2-enyltriazol-3-ium-4-amine

C35H45N4+ — CID 177388576

IUPAC1,3-bis[2,6-di(propan-2-yl)phenyl]-5-phenyl-N-prop-2-enyltriazol-3-ium-4-amine
SMILESC=CCNc1c(-c2ccccc2)n(-c2c(C(C)C)cccc2C(C)C)n[n+]1-c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C35H45N4/c1-10-22-36-35-32(27-16-12-11-13-17-27)38(33-28(23(2)3)18-14-19-29(33)24(4)5)37-39(35)34-30(25(6)7)20-15-21-31(34)26(8)9/h10-21,23-26,36H,1,22H2,2-9H3/q+1
InChIKeyCCXBIEUZAMRUCG-UHFFFAOYSA-N
MW521.77 g/mol
LogP8.91
Rot. Bonds10

About 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-phenyl-N-prop-2-enyltriazol-3-ium-4-amine

1,3-bis[2,6-di(propan-2-yl)phenyl]-5-phenyl-N-prop-2-enyltriazol-3-ium-4-amine (PubChem CID 177388576) has the molecular formula C35H45N4+ and a molecular weight of 521.77 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-phenyl-N-prop-2-enyltriazol-3-ium-4-amine.

Molecular Properties

Compound Name1,3-bis[2,6-di(propan-2-yl)phenyl]-5-phenyl-N-prop-2-enyltriazol-3-ium-4-amine
PubChem CID177388576
Molecular FormulaC35H45N4+
Molecular Weight521.77 g/mol
Exact Mass521.36
IUPAC Name1,3-bis[2,6-di(propan-2-yl)phenyl]-5-phenyl-N-prop-2-enyltriazol-3-ium-4-amine
SMILESC=CCNc1c(-c2ccccc2)n(-c2c(C(C)C)cccc2C(C)C)n[n+]1-c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C35H45N4/c1-10-22-36-35-32(27-16-12-11-13-17-27)38(33-28(23(2)3)18-14-19-29(33)24(4)5)37-39(35)34-30(25(6)7)20-15-21-31(34)26(8)9/h10-21,23-26,36H,1,22H2,2-9H3/q+1
InChIKeyCCXBIEUZAMRUCG-UHFFFAOYSA-N
XLogP8.91
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.77
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-phenyl-N-prop-2-enyltriazol-3-ium-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-phenyl-N-prop-2-enyltriazol-3-ium-4-amine?
The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-phenyl-N-prop-2-enyltriazol-3-ium-4-amine (CID 177388576) is 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-phenyl-N-prop-2-enyltriazol-3-ium-4-amine.
What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-phenyl-N-prop-2-enyltriazol-3-ium-4-amine?
The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-phenyl-N-prop-2-enyltriazol-3-ium-4-amine is C=CCNc1c(-c2ccccc2)n(-c2c(C(C)C)cccc2C(C)C)n[n+]1-c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-phenyl-N-prop-2-enyltriazol-3-ium-4-amine?
The InChIKey is CCXBIEUZAMRUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N4/c1-10-22-36-35-32(27-16-12-11-13-17-27)38(33-28(23(2)3)18-14-19-29(33)24(4)5)37-39(35)34-30(25(6)7)20-15-21-31(34)26(8)9/h10-21,23-26,36H,1,22H2,2-9H3/q+1.
What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-phenyl-N-prop-2-enyltriazol-3-ium-4-amine?
1,3-bis[2,6-di(propan-2-yl)phenyl]-5-phenyl-N-prop-2-enyltriazol-3-ium-4-amine has a molecular weight of 521.77 g/mol, XLogP of 8.91, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-phenyl-N-prop-2-enyltriazol-3-ium-4-amine is sourced from PubChem (CID 177388576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).