butane;4-chloro-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline

C29H38ClN3 — CID 145292677

About butane;4-chloro-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline

butane;4-chloro-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline (PubChem CID 145292677) has the molecular formula C29H38ClN3 and a molecular weight of 464.10 g/mol. Its IUPAC name is butane;4-chloro-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline.

Molecular Properties

• Compound Name: butane;4-chloro-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline
• PubChem CID: 145292677
• Molecular Formula: C29H38ClN3
• Molecular Weight: 464.10 g/mol
• Exact Mass: 463.28
• IUPAC Name: butane;4-chloro-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline
• SMILES: C=C/C=C(\C(=C)C)c1cc(Cl)c2ccc(C(=C)N3CCN(C(=C)C)CC3)cc2n1.CCCC
• InChI: InChI=1S/C25H28ClN3.C4H10/c1-7-8-21(17(2)3)25-16-23(26)22-10-9-20(15-24(22)27-25)19(6)29-13-11-28(12-14-29)18(4)5;1-3-4-2/h7-10,15-16H,1-2,4,6,11-14H2,3,5H3;3-4H2,1-2H3/b21-8+
• InChIKey: BNRCGZPCIJVJAI-LQGGPMKRSA-N
• XLogP: 7.96
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.10
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
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 butane;4-chloro-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline?

The IUPAC name of butane;4-chloro-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline (CID 145292677) is butane;4-chloro-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline.

What is the SMILES notation for butane;4-chloro-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline?

The canonical SMILES for butane;4-chloro-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline is C=C/C=C(\C(=C)C)c1cc(Cl)c2ccc(C(=C)N3CCN(C(=C)C)CC3)cc2n1.CCCC.

What is the InChIKey of butane;4-chloro-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline?

The InChIKey is BNRCGZPCIJVJAI-LQGGPMKRSA-N. The full InChI is InChI=1S/C25H28ClN3.C4H10/c1-7-8-21(17(2)3)25-16-23(26)22-10-9-20(15-24(22)27-25)19(6)29-13-11-28(12-14-29)18(4)5;1-3-4-2/h7-10,15-16H,1-2,4,6,11-14H2,3,5H3;3-4H2,1-2H3/b21-8+;.

What are the key properties of butane;4-chloro-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline?

butane;4-chloro-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline has a molecular weight of 464.10 g/mol, XLogP of 7.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for butane;4-chloro-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline is sourced from PubChem (CID 145292677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).