5-hept-1-enyl-1-heptyl-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-2-ium bromide

C33H48BrNO3 — CID 75310973

About 5-hept-1-enyl-1-heptyl-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-2-ium bromide

5-hept-1-enyl-1-heptyl-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-2-ium bromide (PubChem CID 75310973) has the molecular formula C33H48BrNO3 and a molecular weight of 586.66 g/mol. Its IUPAC name is 5-hept-1-enyl-1-heptyl-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-2-ium bromide.

Molecular Properties

• Compound Name: 5-hept-1-enyl-1-heptyl-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-2-ium bromide
• PubChem CID: 75310973
• Molecular Formula: C33H48BrNO3
• Molecular Weight: 586.66 g/mol
• Exact Mass: 585.28
• IUPAC Name: 5-hept-1-enyl-1-heptyl-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-2-ium bromide
• SMILES: CCCCCC=Cc1c2c(cc(OC)c1OC)C(CCCCCCC)=[N+](Cc1cccc(OC)c1)CC2.[Br-]
• InChI: InChI=1S/C33H48NO3.BrH/c1-6-8-10-12-14-19-29-28-21-22-34(25-26-17-16-18-27(23-26)35-3)31(20-15-13-11-9-7-2)30(28)24-32(36-4)33(29)37-5;/h14,16-19,23-24H,6-13,15,20-22,25H2,1-5H3;1H/q+1;/p-1
• InChIKey: NEBVSBZBKSSJEG-UHFFFAOYSA-M
• XLogP: 5.23
• TPSA: 30.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.66
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-hept-1-enyl-1-heptyl-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-2-ium bromide?

The IUPAC name of 5-hept-1-enyl-1-heptyl-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-2-ium bromide (CID 75310973) is 5-hept-1-enyl-1-heptyl-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-2-ium bromide.

What is the SMILES notation for 5-hept-1-enyl-1-heptyl-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-2-ium bromide?

The canonical SMILES for 5-hept-1-enyl-1-heptyl-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-2-ium bromide is CCCCCC=Cc1c2c(cc(OC)c1OC)C(CCCCCCC)=[N+](Cc1cccc(OC)c1)CC2.[Br-].

What is the InChIKey of 5-hept-1-enyl-1-heptyl-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-2-ium bromide?

The InChIKey is NEBVSBZBKSSJEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H48NO3.BrH/c1-6-8-10-12-14-19-29-28-21-22-34(25-26-17-16-18-27(23-26)35-3)31(20-15-13-11-9-7-2)30(28)24-32(36-4)33(29)37-5;/h14,16-19,23-24H,6-13,15,20-22,25H2,1-5H3;1H/q+1;/p-1.

What are the key properties of 5-hept-1-enyl-1-heptyl-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-2-ium bromide?

5-hept-1-enyl-1-heptyl-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-2-ium bromide has a molecular weight of 586.66 g/mol, XLogP of 5.23, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hept-1-enyl-1-heptyl-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-2-ium bromide is sourced from PubChem (CID 75310973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).