(2E,4E)-8-(cyclohexa-1,3-dien-1-ylamino)-2-ethenyl-5-methyl-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-8-(prop-2-enylideneamino)octa-2,4-dienamide

C28H37N3O — CID 173481594

IUPAC(2E,4E)-8-(cyclohexa-1,3-dien-1-ylamino)-2-ethenyl-5-methyl-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-8-(prop-2-enylideneamino)octa-2,4-dienamide
SMILESC=CC=NC(CC/C(C)=C/C=C(\C=C)C(=O)NC/C(C)=C/C=C\C=C)NC1=CC=CCC1
InChIInChI=1S/C28H37N3O/c1-6-9-11-14-24(5)22-30-28(32)25(8-3)19-17-23(4)18-20-27(29-21-7-2)31-26-15-12-10-13-16-26/h6-12,14-15,17,19,21,27,31H,1-3,13,16,18,20,22H2,4-5H3,(H,30,32)/b11-9-,23-17+,24-14+,25-19+,29-21?
InChIKeyAUSPHQIOIWVGEZ-AFLYVZEWSA-N
MW431.62 g/mol
LogP6.04
Rot. Bonds14

About (2E,4E)-8-(cyclohexa-1,3-dien-1-ylamino)-2-ethenyl-5-methyl-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-8-(prop-2-enylideneamino)octa-2,4-dienamide

(2E,4E)-8-(cyclohexa-1,3-dien-1-ylamino)-2-ethenyl-5-methyl-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-8-(prop-2-enylideneamino)octa-2,4-dienamide (PubChem CID 173481594) has the molecular formula C28H37N3O and a molecular weight of 431.62 g/mol. Its IUPAC name is (2E,4E)-8-(cyclohexa-1,3-dien-1-ylamino)-2-ethenyl-5-methyl-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-8-(prop-2-enylideneamino)octa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-8-(cyclohexa-1,3-dien-1-ylamino)-2-ethenyl-5-methyl-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-8-(prop-2-enylideneamino)octa-2,4-dienamide
PubChem CID173481594
Molecular FormulaC28H37N3O
Molecular Weight431.62 g/mol
Exact Mass431.29
IUPAC Name(2E,4E)-8-(cyclohexa-1,3-dien-1-ylamino)-2-ethenyl-5-methyl-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-8-(prop-2-enylideneamino)octa-2,4-dienamide
SMILESC=CC=NC(CC/C(C)=C/C=C(\C=C)C(=O)NC/C(C)=C/C=C\C=C)NC1=CC=CCC1
InChIInChI=1S/C28H37N3O/c1-6-9-11-14-24(5)22-30-28(32)25(8-3)19-17-23(4)18-20-27(29-21-7-2)31-26-15-12-10-13-16-26/h6-12,14-15,17,19,21,27,31H,1-3,13,16,18,20,22H2,4-5H3,(H,30,32)/b11-9-,23-17+,24-14+,25-19+,29-21?
InChIKeyAUSPHQIOIWVGEZ-AFLYVZEWSA-N
XLogP6.04
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.62
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-8-(cyclohexa-1,3-dien-1-ylamino)-2-ethenyl-5-methyl-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-8-(prop-2-enylideneamino)octa-2,4-dienamide?
The IUPAC name of (2E,4E)-8-(cyclohexa-1,3-dien-1-ylamino)-2-ethenyl-5-methyl-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-8-(prop-2-enylideneamino)octa-2,4-dienamide (CID 173481594) is (2E,4E)-8-(cyclohexa-1,3-dien-1-ylamino)-2-ethenyl-5-methyl-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-8-(prop-2-enylideneamino)octa-2,4-dienamide.
What is the SMILES notation for (2E,4E)-8-(cyclohexa-1,3-dien-1-ylamino)-2-ethenyl-5-methyl-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-8-(prop-2-enylideneamino)octa-2,4-dienamide?
The canonical SMILES for (2E,4E)-8-(cyclohexa-1,3-dien-1-ylamino)-2-ethenyl-5-methyl-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-8-(prop-2-enylideneamino)octa-2,4-dienamide is C=CC=NC(CC/C(C)=C/C=C(\C=C)C(=O)NC/C(C)=C/C=C\C=C)NC1=CC=CCC1.
What is the InChIKey of (2E,4E)-8-(cyclohexa-1,3-dien-1-ylamino)-2-ethenyl-5-methyl-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-8-(prop-2-enylideneamino)octa-2,4-dienamide?
The InChIKey is AUSPHQIOIWVGEZ-AFLYVZEWSA-N. The full InChI is InChI=1S/C28H37N3O/c1-6-9-11-14-24(5)22-30-28(32)25(8-3)19-17-23(4)18-20-27(29-21-7-2)31-26-15-12-10-13-16-26/h6-12,14-15,17,19,21,27,31H,1-3,13,16,18,20,22H2,4-5H3,(H,30,32)/b11-9-,23-17+,24-14+,25-19+,29-21?.
What are the key properties of (2E,4E)-8-(cyclohexa-1,3-dien-1-ylamino)-2-ethenyl-5-methyl-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-8-(prop-2-enylideneamino)octa-2,4-dienamide?
(2E,4E)-8-(cyclohexa-1,3-dien-1-ylamino)-2-ethenyl-5-methyl-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-8-(prop-2-enylideneamino)octa-2,4-dienamide has a molecular weight of 431.62 g/mol, XLogP of 6.04, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-8-(cyclohexa-1,3-dien-1-ylamino)-2-ethenyl-5-methyl-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-8-(prop-2-enylideneamino)octa-2,4-dienamide is sourced from PubChem (CID 173481594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).