3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4,5-tetrakis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole-1,4-diium

C37H45N3+2 — CID 166732902

IUPAC3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4,5-tetrakis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole-1,4-diium
SMILESC=C/C=C\C(=C/C)c1n(C(/C=C\C)=C/C=C)[n+](C(/C=C\C)=C/C=C)c(C(/C=C\C)=C/C=C)[n+]1C(/C=C\C)=C/C=C
InChIInChI=1S/C37H45N3/c1-11-21-30-31(20-10)36-38(33(24-14-4)25-15-5)37(32(22-12-2)23-13-3)40(35(28-18-8)29-19-9)39(36)34(26-16-6)27-17-7/h11-30H,1-2,4,6,8H2,3,5,7,9-10H3/q+2/b23-13-,25-15-,27-17-,29-19-,30-21-,31-20+,32-22+,33-24+,34-26+,35-28+
InChIKeyLKFKPSFQXQJJGZ-AOAXFQFMSA-N
MW531.79 g/mol
LogP9.16
Rot. Bonds15

About 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4,5-tetrakis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole-1,4-diium

3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4,5-tetrakis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole-1,4-diium (PubChem CID 166732902) has the molecular formula C37H45N3+2 and a molecular weight of 531.79 g/mol. Its IUPAC name is 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4,5-tetrakis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole-1,4-diium.

Molecular Properties

Compound Name3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4,5-tetrakis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole-1,4-diium
PubChem CID166732902
Molecular FormulaC37H45N3+2
Molecular Weight531.79 g/mol
Exact Mass531.36
IUPAC Name3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4,5-tetrakis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole-1,4-diium
SMILESC=C/C=C\C(=C/C)c1n(C(/C=C\C)=C/C=C)[n+](C(/C=C\C)=C/C=C)c(C(/C=C\C)=C/C=C)[n+]1C(/C=C\C)=C/C=C
InChIInChI=1S/C37H45N3/c1-11-21-30-31(20-10)36-38(33(24-14-4)25-15-5)37(32(22-12-2)23-13-3)40(35(28-18-8)29-19-9)39(36)34(26-16-6)27-17-7/h11-30H,1-2,4,6,8H2,3,5,7,9-10H3/q+2/b23-13-,25-15-,27-17-,29-19-,30-21-,31-20+,32-22+,33-24+,34-26+,35-28+
InChIKeyLKFKPSFQXQJJGZ-AOAXFQFMSA-N
XLogP9.16
TPSA12.69 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.79
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4,5-tetrakis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole-1,4-diium?
The IUPAC name of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4,5-tetrakis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole-1,4-diium (CID 166732902) is 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4,5-tetrakis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole-1,4-diium.
What is the SMILES notation for 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4,5-tetrakis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole-1,4-diium?
The canonical SMILES for 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4,5-tetrakis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole-1,4-diium is C=C/C=C\C(=C/C)c1n(C(/C=C\C)=C/C=C)[n+](C(/C=C\C)=C/C=C)c(C(/C=C\C)=C/C=C)[n+]1C(/C=C\C)=C/C=C.
What is the InChIKey of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4,5-tetrakis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole-1,4-diium?
The InChIKey is LKFKPSFQXQJJGZ-AOAXFQFMSA-N. The full InChI is InChI=1S/C37H45N3/c1-11-21-30-31(20-10)36-38(33(24-14-4)25-15-5)37(32(22-12-2)23-13-3)40(35(28-18-8)29-19-9)39(36)34(26-16-6)27-17-7/h11-30H,1-2,4,6,8H2,3,5,7,9-10H3/q+2/b23-13-,25-15-,27-17-,29-19-,30-21-,31-20+,32-22+,33-24+,34-26+,35-28+.
What are the key properties of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4,5-tetrakis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole-1,4-diium?
3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4,5-tetrakis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole-1,4-diium has a molecular weight of 531.79 g/mol, XLogP of 9.16, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4,5-tetrakis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole-1,4-diium is sourced from PubChem (CID 166732902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).