N'-[3-[(1Z)-3-chlorobuta-1,3-dienyl]-2-methyl-4-pyridinyl]-N-(7-chloroquinolin-4-yl)nonane-1,9-diamine

C28H34Cl2N4 — CID 130474249

About N'-[3-[(1Z)-3-chlorobuta-1,3-dienyl]-2-methyl-4-pyridinyl]-N-(7-chloroquinolin-4-yl)nonane-1,9-diamine

N'-[3-[(1Z)-3-chlorobuta-1,3-dienyl]-2-methyl-4-pyridinyl]-N-(7-chloroquinolin-4-yl)nonane-1,9-diamine (PubChem CID 130474249) has the molecular formula C28H34Cl2N4 and a molecular weight of 497.51 g/mol. Its IUPAC name is N'-[3-[(1Z)-3-chlorobuta-1,3-dienyl]-2-methyl-4-pyridinyl]-N-(7-chloroquinolin-4-yl)nonane-1,9-diamine.

Molecular Properties

• Compound Name: N'-[3-[(1Z)-3-chlorobuta-1,3-dienyl]-2-methyl-4-pyridinyl]-N-(7-chloroquinolin-4-yl)nonane-1,9-diamine
• PubChem CID: 130474249
• Molecular Formula: C28H34Cl2N4
• Molecular Weight: 497.51 g/mol
• Exact Mass: 496.22
• IUPAC Name: N'-[3-[(1Z)-3-chlorobuta-1,3-dienyl]-2-methyl-4-pyridinyl]-N-(7-chloroquinolin-4-yl)nonane-1,9-diamine
• SMILES: C=C(Cl)/C=C\c1c(NCCCCCCCCCNc2ccnc3cc(Cl)ccc23)ccnc1C
• InChI: InChI=1S/C28H34Cl2N4/c1-21(29)10-12-24-22(2)31-18-14-26(24)32-16-8-6-4-3-5-7-9-17-33-27-15-19-34-28-20-23(30)11-13-25(27)28/h10-15,18-20H,1,3-9,16-17H2,2H3,(H,31,32)(H,33,34)/b12-10-
• InChIKey: GNFZZVIGGXMTTO-BENRWUELSA-N
• XLogP: 8.61
• TPSA: 49.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.51
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[3-[(1Z)-3-chlorobuta-1,3-dienyl]-2-methyl-4-pyridinyl]-N-(7-chloroquinolin-4-yl)nonane-1,9-diamine?

The IUPAC name of N'-[3-[(1Z)-3-chlorobuta-1,3-dienyl]-2-methyl-4-pyridinyl]-N-(7-chloroquinolin-4-yl)nonane-1,9-diamine (CID 130474249) is N'-[3-[(1Z)-3-chlorobuta-1,3-dienyl]-2-methyl-4-pyridinyl]-N-(7-chloroquinolin-4-yl)nonane-1,9-diamine.

What is the SMILES notation for N'-[3-[(1Z)-3-chlorobuta-1,3-dienyl]-2-methyl-4-pyridinyl]-N-(7-chloroquinolin-4-yl)nonane-1,9-diamine?

The canonical SMILES for N'-[3-[(1Z)-3-chlorobuta-1,3-dienyl]-2-methyl-4-pyridinyl]-N-(7-chloroquinolin-4-yl)nonane-1,9-diamine is C=C(Cl)/C=C\c1c(NCCCCCCCCCNc2ccnc3cc(Cl)ccc23)ccnc1C.

What is the InChIKey of N'-[3-[(1Z)-3-chlorobuta-1,3-dienyl]-2-methyl-4-pyridinyl]-N-(7-chloroquinolin-4-yl)nonane-1,9-diamine?

The InChIKey is GNFZZVIGGXMTTO-BENRWUELSA-N. The full InChI is InChI=1S/C28H34Cl2N4/c1-21(29)10-12-24-22(2)31-18-14-26(24)32-16-8-6-4-3-5-7-9-17-33-27-15-19-34-28-20-23(30)11-13-25(27)28/h10-15,18-20H,1,3-9,16-17H2,2H3,(H,31,32)(H,33,34)/b12-10-.

What are the key properties of N'-[3-[(1Z)-3-chlorobuta-1,3-dienyl]-2-methyl-4-pyridinyl]-N-(7-chloroquinolin-4-yl)nonane-1,9-diamine?

N'-[3-[(1Z)-3-chlorobuta-1,3-dienyl]-2-methyl-4-pyridinyl]-N-(7-chloroquinolin-4-yl)nonane-1,9-diamine has a molecular weight of 497.51 g/mol, XLogP of 8.61, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[(1Z)-3-chlorobuta-1,3-dienyl]-2-methyl-4-pyridinyl]-N-(7-chloroquinolin-4-yl)nonane-1,9-diamine is sourced from PubChem (CID 130474249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).