(2E,4E,6Z,8E)-1-N-benzyl-2-ethenyl-4-ethylidene-5-methylidene-7-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)deca-2,6,8-triene-1,8-diamine

C30H34N4 — CID 145033525

About (2E,4E,6Z,8E)-1-N-benzyl-2-ethenyl-4-ethylidene-5-methylidene-7-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)deca-2,6,8-triene-1,8-diamine

(2E,4E,6Z,8E)-1-N-benzyl-2-ethenyl-4-ethylidene-5-methylidene-7-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)deca-2,6,8-triene-1,8-diamine (PubChem CID 145033525) has the molecular formula C30H34N4 and a molecular weight of 450.63 g/mol. Its IUPAC name is (2E,4E,6Z,8E)-1-N-benzyl-2-ethenyl-4-ethylidene-5-methylidene-7-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)deca-2,6,8-triene-1,8-diamine.

Molecular Properties

• Compound Name: (2E,4E,6Z,8E)-1-N-benzyl-2-ethenyl-4-ethylidene-5-methylidene-7-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)deca-2,6,8-triene-1,8-diamine
• PubChem CID: 145033525
• Molecular Formula: C30H34N4
• Molecular Weight: 450.63 g/mol
• Exact Mass: 450.28
• IUPAC Name: (2E,4E,6Z,8E)-1-N-benzyl-2-ethenyl-4-ethylidene-5-methylidene-7-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)deca-2,6,8-triene-1,8-diamine
• SMILES: C=C/C(=C\C(=C/C)C(=C)/C=C(Cc1cc2cnccc2[nH]1)/C(N)=C\C)CNCc1ccccc1
• InChI: InChI=1S/C30H34N4/c1-5-23(19-33-20-24-11-9-8-10-12-24)16-25(6-2)22(4)15-26(29(31)7-3)17-28-18-27-21-32-14-13-30(27)34-28/h5-16,18,21,33-34H,1,4,17,19-20,31H2,2-3H3/b23-16+,25-6+,26-15-,29-7+
• InChIKey: PVNQGNBHCVIAFJ-XGEQSREESA-N
• XLogP: 6.30
• TPSA: 66.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.63
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z,8E)-1-N-benzyl-2-ethenyl-4-ethylidene-5-methylidene-7-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)deca-2,6,8-triene-1,8-diamine?

The IUPAC name of (2E,4E,6Z,8E)-1-N-benzyl-2-ethenyl-4-ethylidene-5-methylidene-7-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)deca-2,6,8-triene-1,8-diamine (CID 145033525) is (2E,4E,6Z,8E)-1-N-benzyl-2-ethenyl-4-ethylidene-5-methylidene-7-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)deca-2,6,8-triene-1,8-diamine.

What is the SMILES notation for (2E,4E,6Z,8E)-1-N-benzyl-2-ethenyl-4-ethylidene-5-methylidene-7-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)deca-2,6,8-triene-1,8-diamine?

The canonical SMILES for (2E,4E,6Z,8E)-1-N-benzyl-2-ethenyl-4-ethylidene-5-methylidene-7-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)deca-2,6,8-triene-1,8-diamine is C=C/C(=C\C(=C/C)C(=C)/C=C(Cc1cc2cnccc2[nH]1)/C(N)=C\C)CNCc1ccccc1.

What is the InChIKey of (2E,4E,6Z,8E)-1-N-benzyl-2-ethenyl-4-ethylidene-5-methylidene-7-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)deca-2,6,8-triene-1,8-diamine?

The InChIKey is PVNQGNBHCVIAFJ-XGEQSREESA-N. The full InChI is InChI=1S/C30H34N4/c1-5-23(19-33-20-24-11-9-8-10-12-24)16-25(6-2)22(4)15-26(29(31)7-3)17-28-18-27-21-32-14-13-30(27)34-28/h5-16,18,21,33-34H,1,4,17,19-20,31H2,2-3H3/b23-16+,25-6+,26-15-,29-7+.

What are the key properties of (2E,4E,6Z,8E)-1-N-benzyl-2-ethenyl-4-ethylidene-5-methylidene-7-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)deca-2,6,8-triene-1,8-diamine?

(2E,4E,6Z,8E)-1-N-benzyl-2-ethenyl-4-ethylidene-5-methylidene-7-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)deca-2,6,8-triene-1,8-diamine has a molecular weight of 450.63 g/mol, XLogP of 6.30, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6Z,8E)-1-N-benzyl-2-ethenyl-4-ethylidene-5-methylidene-7-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)deca-2,6,8-triene-1,8-diamine is sourced from PubChem (CID 145033525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).