ethane;N-[3-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-4-methyl-5-(4-methylphenyl)pyridin-3-amine

C36H46N4 — CID 145308776

About ethane;N-[3-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-4-methyl-5-(4-methylphenyl)pyridin-3-amine

ethane;N-[3-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-4-methyl-5-(4-methylphenyl)pyridin-3-amine (PubChem CID 145308776) has the molecular formula C36H46N4 and a molecular weight of 534.79 g/mol. Its IUPAC name is ethane;N-[3-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-4-methyl-5-(4-methylphenyl)pyridin-3-amine.

Molecular Properties

• Compound Name: ethane;N-[3-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-4-methyl-5-(4-methylphenyl)pyridin-3-amine
• PubChem CID: 145308776
• Molecular Formula: C36H46N4
• Molecular Weight: 534.79 g/mol
• Exact Mass: 534.37
• IUPAC Name: ethane;N-[3-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-4-methyl-5-(4-methylphenyl)pyridin-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1ccc(NC)c(C(=C)C(=C)Nc2cncc(-c3ccc(C)cc3)c2C)c1)CNCC.CC
• InChI: InChI=1S/C34H40N4.C2H6/c1-9-27(20-36-11-3)18-28(10-2)30-16-17-33(35-8)31(19-30)24(5)26(7)38-34-22-37-21-32(25(34)6)29-14-12-23(4)13-15-29;1-2/h9-10,12-19,21-22,35-36,38H,1,5,7,11,20H2,2-4,6,8H3;1-2H3/b27-18+,28-10+
• InChIKey: FEACUNOOLIIFPH-BORIHVMDSA-N
• XLogP: 9.20
• TPSA: 48.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.79
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;N-[3-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-4-methyl-5-(4-methylphenyl)pyridin-3-amine?

The IUPAC name of ethane;N-[3-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-4-methyl-5-(4-methylphenyl)pyridin-3-amine (CID 145308776) is ethane;N-[3-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-4-methyl-5-(4-methylphenyl)pyridin-3-amine.

What is the SMILES notation for ethane;N-[3-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-4-methyl-5-(4-methylphenyl)pyridin-3-amine?

The canonical SMILES for ethane;N-[3-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-4-methyl-5-(4-methylphenyl)pyridin-3-amine is C=C/C(=C\C(=C/C)c1ccc(NC)c(C(=C)C(=C)Nc2cncc(-c3ccc(C)cc3)c2C)c1)CNCC.CC.

What is the InChIKey of ethane;N-[3-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-4-methyl-5-(4-methylphenyl)pyridin-3-amine?

The InChIKey is FEACUNOOLIIFPH-BORIHVMDSA-N. The full InChI is InChI=1S/C34H40N4.C2H6/c1-9-27(20-36-11-3)18-28(10-2)30-16-17-33(35-8)31(19-30)24(5)26(7)38-34-22-37-21-32(25(34)6)29-14-12-23(4)13-15-29;1-2/h9-10,12-19,21-22,35-36,38H,1,5,7,11,20H2,2-4,6,8H3;1-2H3/b27-18+,28-10+;.

What are the key properties of ethane;N-[3-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-4-methyl-5-(4-methylphenyl)pyridin-3-amine?

ethane;N-[3-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-4-methyl-5-(4-methylphenyl)pyridin-3-amine has a molecular weight of 534.79 g/mol, XLogP of 9.20, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-[3-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-4-methyl-5-(4-methylphenyl)pyridin-3-amine is sourced from PubChem (CID 145308776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).