2-butan-2-yl-6-[(3E,5Z,7E)-8-chloro-3,4-dimethylnona-3,5,7-trienyl]-3,4-dihydro-1H-isoquinoline

C24H34ClN — CID 139353284

About 2-butan-2-yl-6-[(3E,5Z,7E)-8-chloro-3,4-dimethylnona-3,5,7-trienyl]-3,4-dihydro-1H-isoquinoline

2-butan-2-yl-6-[(3E,5Z,7E)-8-chloro-3,4-dimethylnona-3,5,7-trienyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 139353284) has the molecular formula C24H34ClN and a molecular weight of 372.00 g/mol. Its IUPAC name is 2-butan-2-yl-6-[(3E,5Z,7E)-8-chloro-3,4-dimethylnona-3,5,7-trienyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: 2-butan-2-yl-6-[(3E,5Z,7E)-8-chloro-3,4-dimethylnona-3,5,7-trienyl]-3,4-dihydro-1H-isoquinoline
• PubChem CID: 139353284
• Molecular Formula: C24H34ClN
• Molecular Weight: 372.00 g/mol
• Exact Mass: 371.24
• IUPAC Name: 2-butan-2-yl-6-[(3E,5Z,7E)-8-chloro-3,4-dimethylnona-3,5,7-trienyl]-3,4-dihydro-1H-isoquinoline
• SMILES: CCC(C)N1CCc2cc(CC/C(C)=C(C)/C=C\C=C(/C)Cl)ccc2C1
• InChI: InChI=1S/C24H34ClN/c1-6-21(5)26-15-14-23-16-22(12-13-24(23)17-26)11-10-19(3)18(2)8-7-9-20(4)25/h7-9,12-13,16,21H,6,10-11,14-15,17H2,1-5H3/b8-7-,19-18+,20-9+
• InChIKey: CHTBGWHWTLGURT-DQNFKEAOSA-N
• XLogP: 6.81
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.00
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-6-[(3E,5Z,7E)-8-chloro-3,4-dimethylnona-3,5,7-trienyl]-3,4-dihydro-1H-isoquinoline?

The IUPAC name of 2-butan-2-yl-6-[(3E,5Z,7E)-8-chloro-3,4-dimethylnona-3,5,7-trienyl]-3,4-dihydro-1H-isoquinoline (CID 139353284) is 2-butan-2-yl-6-[(3E,5Z,7E)-8-chloro-3,4-dimethylnona-3,5,7-trienyl]-3,4-dihydro-1H-isoquinoline.

What is the SMILES notation for 2-butan-2-yl-6-[(3E,5Z,7E)-8-chloro-3,4-dimethylnona-3,5,7-trienyl]-3,4-dihydro-1H-isoquinoline?

The canonical SMILES for 2-butan-2-yl-6-[(3E,5Z,7E)-8-chloro-3,4-dimethylnona-3,5,7-trienyl]-3,4-dihydro-1H-isoquinoline is CCC(C)N1CCc2cc(CC/C(C)=C(C)/C=C\C=C(/C)Cl)ccc2C1.

What is the InChIKey of 2-butan-2-yl-6-[(3E,5Z,7E)-8-chloro-3,4-dimethylnona-3,5,7-trienyl]-3,4-dihydro-1H-isoquinoline?

The InChIKey is CHTBGWHWTLGURT-DQNFKEAOSA-N. The full InChI is InChI=1S/C24H34ClN/c1-6-21(5)26-15-14-23-16-22(12-13-24(23)17-26)11-10-19(3)18(2)8-7-9-20(4)25/h7-9,12-13,16,21H,6,10-11,14-15,17H2,1-5H3/b8-7-,19-18+,20-9+.

What are the key properties of 2-butan-2-yl-6-[(3E,5Z,7E)-8-chloro-3,4-dimethylnona-3,5,7-trienyl]-3,4-dihydro-1H-isoquinoline?

2-butan-2-yl-6-[(3E,5Z,7E)-8-chloro-3,4-dimethylnona-3,5,7-trienyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 372.00 g/mol, XLogP of 6.81, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-yl-6-[(3E,5Z,7E)-8-chloro-3,4-dimethylnona-3,5,7-trienyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 139353284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).