(3E,5Z)-N-[(1E)-1-[(2E)-4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2-prop-2-enylidenethiophen-3-ylidene]prop-2-enyl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]octa-1,3,5,7-tetraen-4-amine

C31H33NS — CID 134313631

IUPAC(3E,5Z)-N-[(1E)-1-[(2E)-4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2-prop-2-enylidenethiophen-3-ylidene]prop-2-enyl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]octa-1,3,5,7-tetraen-4-amine
SMILESC=C/C=C\C(=C/C=C)N(C(/C=C\C)=C/C=C)/C(C=C)=c1\c(/C=C\C=C)c(C=C)s\c1=C\C=C
InChIInChI=1S/C31H33NS/c1-9-17-23-26(21-13-5)32(25(19-11-3)20-12-4)28(15-7)31-27(24-18-10-2)29(16-8)33-30(31)22-14-6/h9-24H,1-3,5-8H2,4H3/b20-12-,23-17-,24-18-,25-19+,26-21+,30-22+,31-28+
InChIKeyDPJJPVWUEKLIGI-SXLNDLOCSA-N
MW451.68 g/mol
LogP7.61
Rot. Bonds13

About (3E,5Z)-N-[(1E)-1-[(2E)-4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2-prop-2-enylidenethiophen-3-ylidene]prop-2-enyl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]octa-1,3,5,7-tetraen-4-amine

(3E,5Z)-N-[(1E)-1-[(2E)-4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2-prop-2-enylidenethiophen-3-ylidene]prop-2-enyl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]octa-1,3,5,7-tetraen-4-amine (PubChem CID 134313631) has the molecular formula C31H33NS and a molecular weight of 451.68 g/mol. Its IUPAC name is (3E,5Z)-N-[(1E)-1-[(2E)-4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2-prop-2-enylidenethiophen-3-ylidene]prop-2-enyl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]octa-1,3,5,7-tetraen-4-amine.

Molecular Properties

Compound Name(3E,5Z)-N-[(1E)-1-[(2E)-4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2-prop-2-enylidenethiophen-3-ylidene]prop-2-enyl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]octa-1,3,5,7-tetraen-4-amine
PubChem CID134313631
Molecular FormulaC31H33NS
Molecular Weight451.68 g/mol
Exact Mass451.23
IUPAC Name(3E,5Z)-N-[(1E)-1-[(2E)-4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2-prop-2-enylidenethiophen-3-ylidene]prop-2-enyl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]octa-1,3,5,7-tetraen-4-amine
SMILESC=C/C=C\C(=C/C=C)N(C(/C=C\C)=C/C=C)/C(C=C)=c1\c(/C=C\C=C)c(C=C)s\c1=C\C=C
InChIInChI=1S/C31H33NS/c1-9-17-23-26(21-13-5)32(25(19-11-3)20-12-4)28(15-7)31-27(24-18-10-2)29(16-8)33-30(31)22-14-6/h9-24H,1-3,5-8H2,4H3/b20-12-,23-17-,24-18-,25-19+,26-21+,30-22+,31-28+
InChIKeyDPJJPVWUEKLIGI-SXLNDLOCSA-N
XLogP7.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.68
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-N-[(1E)-1-[(2E)-4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2-prop-2-enylidenethiophen-3-ylidene]prop-2-enyl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]octa-1,3,5,7-tetraen-4-amine?
The IUPAC name of (3E,5Z)-N-[(1E)-1-[(2E)-4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2-prop-2-enylidenethiophen-3-ylidene]prop-2-enyl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]octa-1,3,5,7-tetraen-4-amine (CID 134313631) is (3E,5Z)-N-[(1E)-1-[(2E)-4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2-prop-2-enylidenethiophen-3-ylidene]prop-2-enyl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]octa-1,3,5,7-tetraen-4-amine.
What is the SMILES notation for (3E,5Z)-N-[(1E)-1-[(2E)-4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2-prop-2-enylidenethiophen-3-ylidene]prop-2-enyl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]octa-1,3,5,7-tetraen-4-amine?
The canonical SMILES for (3E,5Z)-N-[(1E)-1-[(2E)-4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2-prop-2-enylidenethiophen-3-ylidene]prop-2-enyl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]octa-1,3,5,7-tetraen-4-amine is C=C/C=C\C(=C/C=C)N(C(/C=C\C)=C/C=C)/C(C=C)=c1\c(/C=C\C=C)c(C=C)s\c1=C\C=C.
What is the InChIKey of (3E,5Z)-N-[(1E)-1-[(2E)-4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2-prop-2-enylidenethiophen-3-ylidene]prop-2-enyl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]octa-1,3,5,7-tetraen-4-amine?
The InChIKey is DPJJPVWUEKLIGI-SXLNDLOCSA-N. The full InChI is InChI=1S/C31H33NS/c1-9-17-23-26(21-13-5)32(25(19-11-3)20-12-4)28(15-7)31-27(24-18-10-2)29(16-8)33-30(31)22-14-6/h9-24H,1-3,5-8H2,4H3/b20-12-,23-17-,24-18-,25-19+,26-21+,30-22+,31-28+.
What are the key properties of (3E,5Z)-N-[(1E)-1-[(2E)-4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2-prop-2-enylidenethiophen-3-ylidene]prop-2-enyl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]octa-1,3,5,7-tetraen-4-amine?
(3E,5Z)-N-[(1E)-1-[(2E)-4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2-prop-2-enylidenethiophen-3-ylidene]prop-2-enyl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]octa-1,3,5,7-tetraen-4-amine has a molecular weight of 451.68 g/mol, XLogP of 7.61, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-N-[(1E)-1-[(2E)-4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2-prop-2-enylidenethiophen-3-ylidene]prop-2-enyl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]octa-1,3,5,7-tetraen-4-amine is sourced from PubChem (CID 134313631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).