(6R)-7-[2-[2-(1-ethenyl-4-phenylpyridin-1-ium-2-yl)phenyl]ethyl]-6,7-diethyl-2-heptan-2-yl-6-methylbenzo[a]quinolizin-5-ium

C46H54N2+2 — CID 174354456

About (6R)-7-[2-[2-(1-ethenyl-4-phenylpyridin-1-ium-2-yl)phenyl]ethyl]-6,7-diethyl-2-heptan-2-yl-6-methylbenzo[a]quinolizin-5-ium

(6R)-7-[2-[2-(1-ethenyl-4-phenylpyridin-1-ium-2-yl)phenyl]ethyl]-6,7-diethyl-2-heptan-2-yl-6-methylbenzo[a]quinolizin-5-ium (PubChem CID 174354456) has the molecular formula C46H54N2+2 and a molecular weight of 634.95 g/mol. Its IUPAC name is (6R)-7-[2-[2-(1-ethenyl-4-phenylpyridin-1-ium-2-yl)phenyl]ethyl]-6,7-diethyl-2-heptan-2-yl-6-methylbenzo[a]quinolizin-5-ium.

Molecular Properties

• Compound Name: (6R)-7-[2-[2-(1-ethenyl-4-phenylpyridin-1-ium-2-yl)phenyl]ethyl]-6,7-diethyl-2-heptan-2-yl-6-methylbenzo[a]quinolizin-5-ium
• PubChem CID: 174354456
• Molecular Formula: C46H54N2+2
• Molecular Weight: 634.95 g/mol
• Exact Mass: 634.43
• IUPAC Name: (6R)-7-[2-[2-(1-ethenyl-4-phenylpyridin-1-ium-2-yl)phenyl]ethyl]-6,7-diethyl-2-heptan-2-yl-6-methylbenzo[a]quinolizin-5-ium
• SMILES: C=C[n+]1ccc(-c2ccccc2)cc1-c1ccccc1CCC1(CC)c2ccccc2-c2cc(C(C)CCCCC)cc[n+]2[C@]1(C)CC
• InChI: InChI=1S/C46H54N2/c1-7-11-13-20-35(5)38-29-32-48-44(33-38)41-25-18-19-26-42(41)46(9-3,45(48,6)8-2)30-27-37-23-16-17-24-40(37)43-34-39(28-31-47(43)10-4)36-21-14-12-15-22-36/h10,12,14-19,21-26,28-29,31-35H,4,7-9,11,13,20,27,30H2,1-3,5-6H3/q+2/t35?,45-,46?/m1/s1
• InChIKey: PHXMEFGHVNBHPL-OJTHDBIFSA-N
• XLogP: 11.47
• TPSA: 7.76 Ų
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.95
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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 (6R)-7-[2-[2-(1-ethenyl-4-phenylpyridin-1-ium-2-yl)phenyl]ethyl]-6,7-diethyl-2-heptan-2-yl-6-methylbenzo[a]quinolizin-5-ium?

The IUPAC name of (6R)-7-[2-[2-(1-ethenyl-4-phenylpyridin-1-ium-2-yl)phenyl]ethyl]-6,7-diethyl-2-heptan-2-yl-6-methylbenzo[a]quinolizin-5-ium (CID 174354456) is (6R)-7-[2-[2-(1-ethenyl-4-phenylpyridin-1-ium-2-yl)phenyl]ethyl]-6,7-diethyl-2-heptan-2-yl-6-methylbenzo[a]quinolizin-5-ium.

What is the SMILES notation for (6R)-7-[2-[2-(1-ethenyl-4-phenylpyridin-1-ium-2-yl)phenyl]ethyl]-6,7-diethyl-2-heptan-2-yl-6-methylbenzo[a]quinolizin-5-ium?

The canonical SMILES for (6R)-7-[2-[2-(1-ethenyl-4-phenylpyridin-1-ium-2-yl)phenyl]ethyl]-6,7-diethyl-2-heptan-2-yl-6-methylbenzo[a]quinolizin-5-ium is C=C[n+]1ccc(-c2ccccc2)cc1-c1ccccc1CCC1(CC)c2ccccc2-c2cc(C(C)CCCCC)cc[n+]2[C@]1(C)CC.

What is the InChIKey of (6R)-7-[2-[2-(1-ethenyl-4-phenylpyridin-1-ium-2-yl)phenyl]ethyl]-6,7-diethyl-2-heptan-2-yl-6-methylbenzo[a]quinolizin-5-ium?

The InChIKey is PHXMEFGHVNBHPL-OJTHDBIFSA-N. The full InChI is InChI=1S/C46H54N2/c1-7-11-13-20-35(5)38-29-32-48-44(33-38)41-25-18-19-26-42(41)46(9-3,45(48,6)8-2)30-27-37-23-16-17-24-40(37)43-34-39(28-31-47(43)10-4)36-21-14-12-15-22-36/h10,12,14-19,21-26,28-29,31-35H,4,7-9,11,13,20,27,30H2,1-3,5-6H3/q+2/t35?,45-,46?/m1/s1.

What are the key properties of (6R)-7-[2-[2-(1-ethenyl-4-phenylpyridin-1-ium-2-yl)phenyl]ethyl]-6,7-diethyl-2-heptan-2-yl-6-methylbenzo[a]quinolizin-5-ium?

(6R)-7-[2-[2-(1-ethenyl-4-phenylpyridin-1-ium-2-yl)phenyl]ethyl]-6,7-diethyl-2-heptan-2-yl-6-methylbenzo[a]quinolizin-5-ium has a molecular weight of 634.95 g/mol, XLogP of 11.47, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[2-[2-(1-ethenyl-4-phenylpyridin-1-ium-2-yl)phenyl]ethyl]-6,7-diethyl-2-heptan-2-yl-6-methylbenzo[a]quinolizin-5-ium is sourced from PubChem (CID 174354456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).