1-N',1-N'-dimethyl-1-N-[5-[3-[3-[[6-(1-pyrrolidin-1-ylethenyl)-3-pyridinyl]amino]buta-1,3-dien-2-yl]phenyl]-3-pyridinyl]ethene-1,1-diamine

C30H34N6 — CID 142333614

About 1-N',1-N'-dimethyl-1-N-[5-[3-[3-[[6-(1-pyrrolidin-1-ylethenyl)-3-pyridinyl]amino]buta-1,3-dien-2-yl]phenyl]-3-pyridinyl]ethene-1,1-diamine

1-N',1-N'-dimethyl-1-N-[5-[3-[3-[[6-(1-pyrrolidin-1-ylethenyl)-3-pyridinyl]amino]buta-1,3-dien-2-yl]phenyl]-3-pyridinyl]ethene-1,1-diamine (PubChem CID 142333614) has the molecular formula C30H34N6 and a molecular weight of 478.64 g/mol. Its IUPAC name is 1-N',1-N'-dimethyl-1-N-[5-[3-[3-[[6-(1-pyrrolidin-1-ylethenyl)-3-pyridinyl]amino]buta-1,3-dien-2-yl]phenyl]-3-pyridinyl]ethene-1,1-diamine.

Molecular Properties

• Compound Name: 1-N',1-N'-dimethyl-1-N-[5-[3-[3-[[6-(1-pyrrolidin-1-ylethenyl)-3-pyridinyl]amino]buta-1,3-dien-2-yl]phenyl]-3-pyridinyl]ethene-1,1-diamine
• PubChem CID: 142333614
• Molecular Formula: C30H34N6
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.28
• IUPAC Name: 1-N',1-N'-dimethyl-1-N-[5-[3-[3-[[6-(1-pyrrolidin-1-ylethenyl)-3-pyridinyl]amino]buta-1,3-dien-2-yl]phenyl]-3-pyridinyl]ethene-1,1-diamine
• SMILES: C=C(Nc1ccc(C(=C)N2CCCC2)nc1)C(=C)c1cccc(-c2cncc(NC(=C)N(C)C)c2)c1
• InChI: InChI=1S/C30H34N6/c1-21(22(2)33-28-12-13-30(32-20-28)23(3)36-14-7-8-15-36)25-10-9-11-26(16-25)27-17-29(19-31-18-27)34-24(4)35(5)6/h9-13,16-20,33-34H,1-4,7-8,14-15H2,5-6H3
• InChIKey: RDBCLSUXHPYZHQ-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 56.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N',1-N'-dimethyl-1-N-[5-[3-[3-[[6-(1-pyrrolidin-1-ylethenyl)-3-pyridinyl]amino]buta-1,3-dien-2-yl]phenyl]-3-pyridinyl]ethene-1,1-diamine?

The IUPAC name of 1-N',1-N'-dimethyl-1-N-[5-[3-[3-[[6-(1-pyrrolidin-1-ylethenyl)-3-pyridinyl]amino]buta-1,3-dien-2-yl]phenyl]-3-pyridinyl]ethene-1,1-diamine (CID 142333614) is 1-N',1-N'-dimethyl-1-N-[5-[3-[3-[[6-(1-pyrrolidin-1-ylethenyl)-3-pyridinyl]amino]buta-1,3-dien-2-yl]phenyl]-3-pyridinyl]ethene-1,1-diamine.

What is the SMILES notation for 1-N',1-N'-dimethyl-1-N-[5-[3-[3-[[6-(1-pyrrolidin-1-ylethenyl)-3-pyridinyl]amino]buta-1,3-dien-2-yl]phenyl]-3-pyridinyl]ethene-1,1-diamine?

The canonical SMILES for 1-N',1-N'-dimethyl-1-N-[5-[3-[3-[[6-(1-pyrrolidin-1-ylethenyl)-3-pyridinyl]amino]buta-1,3-dien-2-yl]phenyl]-3-pyridinyl]ethene-1,1-diamine is C=C(Nc1ccc(C(=C)N2CCCC2)nc1)C(=C)c1cccc(-c2cncc(NC(=C)N(C)C)c2)c1.

What is the InChIKey of 1-N',1-N'-dimethyl-1-N-[5-[3-[3-[[6-(1-pyrrolidin-1-ylethenyl)-3-pyridinyl]amino]buta-1,3-dien-2-yl]phenyl]-3-pyridinyl]ethene-1,1-diamine?

The InChIKey is RDBCLSUXHPYZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6/c1-21(22(2)33-28-12-13-30(32-20-28)23(3)36-14-7-8-15-36)25-10-9-11-26(16-25)27-17-29(19-31-18-27)34-24(4)35(5)6/h9-13,16-20,33-34H,1-4,7-8,14-15H2,5-6H3.

What are the key properties of 1-N',1-N'-dimethyl-1-N-[5-[3-[3-[[6-(1-pyrrolidin-1-ylethenyl)-3-pyridinyl]amino]buta-1,3-dien-2-yl]phenyl]-3-pyridinyl]ethene-1,1-diamine?

1-N',1-N'-dimethyl-1-N-[5-[3-[3-[[6-(1-pyrrolidin-1-ylethenyl)-3-pyridinyl]amino]buta-1,3-dien-2-yl]phenyl]-3-pyridinyl]ethene-1,1-diamine has a molecular weight of 478.64 g/mol, XLogP of 6.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N',1-N'-dimethyl-1-N-[5-[3-[3-[[6-(1-pyrrolidin-1-ylethenyl)-3-pyridinyl]amino]buta-1,3-dien-2-yl]phenyl]-3-pyridinyl]ethene-1,1-diamine is sourced from PubChem (CID 142333614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).