(3E)-N-[(1E)-1-[(4Z,5E)-3-ethenyl-4,5-bis(prop-2-enylidene)thiophen-2-yl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]hexa-1,3,5-trien-3-amine

C28H29NS — CID 134313593

IUPAC(3E)-N-[(1E)-1-[(4Z,5E)-3-ethenyl-4,5-bis(prop-2-enylidene)thiophen-2-yl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]hexa-1,3,5-trien-3-amine
SMILESC=C/C=c1/c(C=C)c(/C(=C\C=C)N(/C(C=C)=C/C=C)/C(C=C)=C/C=C)s/c1=C/C=C
InChIInChI=1S/C28H29NS/c1-9-17-22(14-6)29(23(15-7)18-10-2)26(20-12-4)28-24(16-8)25(19-11-3)27(30-28)21-13-5/h9-21H,1-8H2/b22-17+,23-18+,25-19-,26-20+,27-21+
InChIKeyBALHTPRXFCMNKH-UPBJVCDWSA-N
MW411.61 g/mol
LogP6.66
Rot. Bonds12

About (3E)-N-[(1E)-1-[(4Z,5E)-3-ethenyl-4,5-bis(prop-2-enylidene)thiophen-2-yl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]hexa-1,3,5-trien-3-amine

(3E)-N-[(1E)-1-[(4Z,5E)-3-ethenyl-4,5-bis(prop-2-enylidene)thiophen-2-yl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]hexa-1,3,5-trien-3-amine (PubChem CID 134313593) has the molecular formula C28H29NS and a molecular weight of 411.61 g/mol. Its IUPAC name is (3E)-N-[(1E)-1-[(4Z,5E)-3-ethenyl-4,5-bis(prop-2-enylidene)thiophen-2-yl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]hexa-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3E)-N-[(1E)-1-[(4Z,5E)-3-ethenyl-4,5-bis(prop-2-enylidene)thiophen-2-yl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]hexa-1,3,5-trien-3-amine
PubChem CID134313593
Molecular FormulaC28H29NS
Molecular Weight411.61 g/mol
Exact Mass411.20
IUPAC Name(3E)-N-[(1E)-1-[(4Z,5E)-3-ethenyl-4,5-bis(prop-2-enylidene)thiophen-2-yl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]hexa-1,3,5-trien-3-amine
SMILESC=C/C=c1/c(C=C)c(/C(=C\C=C)N(/C(C=C)=C/C=C)/C(C=C)=C/C=C)s/c1=C/C=C
InChIInChI=1S/C28H29NS/c1-9-17-22(14-6)29(23(15-7)18-10-2)26(20-12-4)28-24(16-8)25(19-11-3)27(30-28)21-13-5/h9-21H,1-8H2/b22-17+,23-18+,25-19-,26-20+,27-21+
InChIKeyBALHTPRXFCMNKH-UPBJVCDWSA-N
XLogP6.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.61
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E)-N-[(1E)-1-[(4Z,5E)-3-ethenyl-4,5-bis(prop-2-enylidene)thiophen-2-yl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]hexa-1,3,5-trien-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-[(1E)-1-[(4Z,5E)-3-ethenyl-4,5-bis(prop-2-enylidene)thiophen-2-yl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]hexa-1,3,5-trien-3-amine?
The IUPAC name of (3E)-N-[(1E)-1-[(4Z,5E)-3-ethenyl-4,5-bis(prop-2-enylidene)thiophen-2-yl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]hexa-1,3,5-trien-3-amine (CID 134313593) is (3E)-N-[(1E)-1-[(4Z,5E)-3-ethenyl-4,5-bis(prop-2-enylidene)thiophen-2-yl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]hexa-1,3,5-trien-3-amine.
What is the SMILES notation for (3E)-N-[(1E)-1-[(4Z,5E)-3-ethenyl-4,5-bis(prop-2-enylidene)thiophen-2-yl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]hexa-1,3,5-trien-3-amine?
The canonical SMILES for (3E)-N-[(1E)-1-[(4Z,5E)-3-ethenyl-4,5-bis(prop-2-enylidene)thiophen-2-yl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]hexa-1,3,5-trien-3-amine is C=C/C=c1/c(C=C)c(/C(=C\C=C)N(/C(C=C)=C/C=C)/C(C=C)=C/C=C)s/c1=C/C=C.
What is the InChIKey of (3E)-N-[(1E)-1-[(4Z,5E)-3-ethenyl-4,5-bis(prop-2-enylidene)thiophen-2-yl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]hexa-1,3,5-trien-3-amine?
The InChIKey is BALHTPRXFCMNKH-UPBJVCDWSA-N. The full InChI is InChI=1S/C28H29NS/c1-9-17-22(14-6)29(23(15-7)18-10-2)26(20-12-4)28-24(16-8)25(19-11-3)27(30-28)21-13-5/h9-21H,1-8H2/b22-17+,23-18+,25-19-,26-20+,27-21+.
What are the key properties of (3E)-N-[(1E)-1-[(4Z,5E)-3-ethenyl-4,5-bis(prop-2-enylidene)thiophen-2-yl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]hexa-1,3,5-trien-3-amine?
(3E)-N-[(1E)-1-[(4Z,5E)-3-ethenyl-4,5-bis(prop-2-enylidene)thiophen-2-yl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]hexa-1,3,5-trien-3-amine has a molecular weight of 411.61 g/mol, XLogP of 6.66, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[(1E)-1-[(4Z,5E)-3-ethenyl-4,5-bis(prop-2-enylidene)thiophen-2-yl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]hexa-1,3,5-trien-3-amine is sourced from PubChem (CID 134313593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).