3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,5-tris[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2,4-triazole-1,4-diium

C38H45N3+2 — CID 166732903

IUPAC3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,5-tris[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E,5Z)-octa-1,3,5,7-tetraen-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=C
InChIInChI=1S/C38H45N3/c1-11-21-30-32(20-10)37-39(34(25-15-5)31-22-12-2)38(33(23-13-3)24-14-4)41(36(28-18-8)29-19-9)40(37)35(26-16-6)27-17-7/h11-31H,1-3,5-6,8H2,4,7,9-10H3/q+2/b24-14-,27-17-,29-19-,30-21-,31-22-,32-20+,33-23+,34-25+,35-26+,36-28+
InChIKeyGLUOULZCUCGJIS-PZVUCFLTSA-N
MW543.80 g/mol
LogP9.33
Rot. Bonds16

About 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,5-tris[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2,4-triazole-1,4-diium

3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,5-tris[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2,4-triazole-1,4-diium (PubChem CID 166732903) has the molecular formula C38H45N3+2 and a molecular weight of 543.80 g/mol. Its IUPAC name is 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,5-tris[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2,4-triazole-1,4-diium.

Molecular Properties

Compound Name3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,5-tris[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2,4-triazole-1,4-diium
PubChem CID166732903
Molecular FormulaC38H45N3+2
Molecular Weight543.80 g/mol
Exact Mass543.36
IUPAC Name3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,5-tris[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E,5Z)-octa-1,3,5,7-tetraen-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=C
InChIInChI=1S/C38H45N3/c1-11-21-30-32(20-10)37-39(34(25-15-5)31-22-12-2)38(33(23-13-3)24-14-4)41(36(28-18-8)29-19-9)40(37)35(26-16-6)27-17-7/h11-31H,1-3,5-6,8H2,4,7,9-10H3/q+2/b24-14-,27-17-,29-19-,30-21-,31-22-,32-20+,33-23+,34-25+,35-26+,36-28+
InChIKeyGLUOULZCUCGJIS-PZVUCFLTSA-N
XLogP9.33
TPSA12.69 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.80
LogP ≤ 59.33
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'}

Analyze 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,5-tris[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2,4-triazole-1,4-diium 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 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,5-tris[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2,4-triazole-1,4-diium?
The IUPAC name of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,5-tris[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2,4-triazole-1,4-diium (CID 166732903) is 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,5-tris[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E,5Z)-octa-1,3,5,7-tetraen-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]-1,2,5-tris[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2,4-triazole-1,4-diium?
The canonical SMILES for 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,5-tris[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E,5Z)-octa-1,3,5,7-tetraen-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=C.
What is the InChIKey of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,5-tris[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2,4-triazole-1,4-diium?
The InChIKey is GLUOULZCUCGJIS-PZVUCFLTSA-N. The full InChI is InChI=1S/C38H45N3/c1-11-21-30-32(20-10)37-39(34(25-15-5)31-22-12-2)38(33(23-13-3)24-14-4)41(36(28-18-8)29-19-9)40(37)35(26-16-6)27-17-7/h11-31H,1-3,5-6,8H2,4,7,9-10H3/q+2/b24-14-,27-17-,29-19-,30-21-,31-22-,32-20+,33-23+,34-25+,35-26+,36-28+.
What are the key properties of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,5-tris[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2,4-triazole-1,4-diium?
3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,5-tris[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2,4-triazole-1,4-diium has a molecular weight of 543.80 g/mol, XLogP of 9.33, 16 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]-1,2,5-tris[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,2,4-triazole-1,4-diium is sourced from PubChem (CID 166732903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).