4-(8-bromo-9-fluoro-1-methyl-5-prop-1-enyl-3-prop-1-en-2-ylimino-4H-1-benzazocin-1-ium-2-yl)-N-methyl-N-propylpent-4-en-1-amine

C27H36BrFN3+ — CID 91447929

About 4-(8-bromo-9-fluoro-1-methyl-5-prop-1-enyl-3-prop-1-en-2-ylimino-4H-1-benzazocin-1-ium-2-yl)-N-methyl-N-propylpent-4-en-1-amine

4-(8-bromo-9-fluoro-1-methyl-5-prop-1-enyl-3-prop-1-en-2-ylimino-4H-1-benzazocin-1-ium-2-yl)-N-methyl-N-propylpent-4-en-1-amine (PubChem CID 91447929) has the molecular formula C27H36BrFN3+ and a molecular weight of 501.51 g/mol. Its IUPAC name is 4-(8-bromo-9-fluoro-1-methyl-5-prop-1-enyl-3-prop-1-en-2-ylimino-4H-1-benzazocin-1-ium-2-yl)-N-methyl-N-propylpent-4-en-1-amine.

Molecular Properties

• Compound Name: 4-(8-bromo-9-fluoro-1-methyl-5-prop-1-enyl-3-prop-1-en-2-ylimino-4H-1-benzazocin-1-ium-2-yl)-N-methyl-N-propylpent-4-en-1-amine
• PubChem CID: 91447929
• Molecular Formula: C27H36BrFN3+
• Molecular Weight: 501.51 g/mol
• Exact Mass: 500.21
• IUPAC Name: 4-(8-bromo-9-fluoro-1-methyl-5-prop-1-enyl-3-prop-1-en-2-ylimino-4H-1-benzazocin-1-ium-2-yl)-N-methyl-N-propylpent-4-en-1-amine
• SMILES: C=C(C)/N=C1CC(C=CC)=Cc2cc(Br)c(F)cc2/[N+](C)=C\1C(=C)CCCN(C)CCC
• InChI: InChI=1S/C27H36BrFN3/c1-8-11-21-15-22-17-23(28)24(29)18-26(22)32(7)27(25(16-21)30-19(3)4)20(5)12-10-14-31(6)13-9-2/h8,11,15,17-18H,3,5,9-10,12-14,16H2,1-2,4,6-7H3/q+1/b11-8?,21-15?,30-25+,32-27-
• InChIKey: XRUBWJHOJFZDFF-ATHMIQEOSA-N
• XLogP: 7.32
• TPSA: 18.61 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(8-bromo-9-fluoro-1-methyl-5-prop-1-enyl-3-prop-1-en-2-ylimino-4H-1-benzazocin-1-ium-2-yl)-N-methyl-N-propylpent-4-en-1-amine?

The IUPAC name of 4-(8-bromo-9-fluoro-1-methyl-5-prop-1-enyl-3-prop-1-en-2-ylimino-4H-1-benzazocin-1-ium-2-yl)-N-methyl-N-propylpent-4-en-1-amine (CID 91447929) is 4-(8-bromo-9-fluoro-1-methyl-5-prop-1-enyl-3-prop-1-en-2-ylimino-4H-1-benzazocin-1-ium-2-yl)-N-methyl-N-propylpent-4-en-1-amine.

What is the SMILES notation for 4-(8-bromo-9-fluoro-1-methyl-5-prop-1-enyl-3-prop-1-en-2-ylimino-4H-1-benzazocin-1-ium-2-yl)-N-methyl-N-propylpent-4-en-1-amine?

The canonical SMILES for 4-(8-bromo-9-fluoro-1-methyl-5-prop-1-enyl-3-prop-1-en-2-ylimino-4H-1-benzazocin-1-ium-2-yl)-N-methyl-N-propylpent-4-en-1-amine is C=C(C)/N=C1CC(C=CC)=Cc2cc(Br)c(F)cc2/[N+](C)=C\1C(=C)CCCN(C)CCC.

What is the InChIKey of 4-(8-bromo-9-fluoro-1-methyl-5-prop-1-enyl-3-prop-1-en-2-ylimino-4H-1-benzazocin-1-ium-2-yl)-N-methyl-N-propylpent-4-en-1-amine?

The InChIKey is XRUBWJHOJFZDFF-ATHMIQEOSA-N. The full InChI is InChI=1S/C27H36BrFN3/c1-8-11-21-15-22-17-23(28)24(29)18-26(22)32(7)27(25(16-21)30-19(3)4)20(5)12-10-14-31(6)13-9-2/h8,11,15,17-18H,3,5,9-10,12-14,16H2,1-2,4,6-7H3/q+1/b11-8?,21-15?,30-25+,32-27-.

What are the key properties of 4-(8-bromo-9-fluoro-1-methyl-5-prop-1-enyl-3-prop-1-en-2-ylimino-4H-1-benzazocin-1-ium-2-yl)-N-methyl-N-propylpent-4-en-1-amine?

4-(8-bromo-9-fluoro-1-methyl-5-prop-1-enyl-3-prop-1-en-2-ylimino-4H-1-benzazocin-1-ium-2-yl)-N-methyl-N-propylpent-4-en-1-amine has a molecular weight of 501.51 g/mol, XLogP of 7.32, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(8-bromo-9-fluoro-1-methyl-5-prop-1-enyl-3-prop-1-en-2-ylimino-4H-1-benzazocin-1-ium-2-yl)-N-methyl-N-propylpent-4-en-1-amine is sourced from PubChem (CID 91447929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).