1-[1-[3-[2-(cyclopentylmethyl)-6-ethenyl-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]-2-methyl-6-propan-2-yl-7,8,9,10-tetrahydro-3H-pyrrolo[2,1-a]isoquinolin-4-ium-1-yl]ethenoxy]-N-methylethenamine

C45H59N3OSi+2 — CID 174080722

About 1-[1-[3-[2-(cyclopentylmethyl)-6-ethenyl-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]-2-methyl-6-propan-2-yl-7,8,9,10-tetrahydro-3H-pyrrolo[2,1-a]isoquinolin-4-ium-1-yl]ethenoxy]-N-methylethenamine

1-[1-[3-[2-(cyclopentylmethyl)-6-ethenyl-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]-2-methyl-6-propan-2-yl-7,8,9,10-tetrahydro-3H-pyrrolo[2,1-a]isoquinolin-4-ium-1-yl]ethenoxy]-N-methylethenamine (PubChem CID 174080722) has the molecular formula C45H59N3OSi+2 and a molecular weight of 686.07 g/mol. Its IUPAC name is 1-[1-[3-[2-(cyclopentylmethyl)-6-ethenyl-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]-2-methyl-6-propan-2-yl-7,8,9,10-tetrahydro-3H-pyrrolo[2,1-a]isoquinolin-4-ium-1-yl]ethenoxy]-N-methylethenamine.

Molecular Properties

• Compound Name: 1-[1-[3-[2-(cyclopentylmethyl)-6-ethenyl-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]-2-methyl-6-propan-2-yl-7,8,9,10-tetrahydro-3H-pyrrolo[2,1-a]isoquinolin-4-ium-1-yl]ethenoxy]-N-methylethenamine
• PubChem CID: 174080722
• Molecular Formula: C45H59N3OSi+2
• Molecular Weight: 686.07 g/mol
• Exact Mass: 685.44
• IUPAC Name: 1-[1-[3-[2-(cyclopentylmethyl)-6-ethenyl-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]-2-methyl-6-propan-2-yl-7,8,9,10-tetrahydro-3H-pyrrolo[2,1-a]isoquinolin-4-ium-1-yl]ethenoxy]-N-methylethenamine
• SMILES: C=CC1C(C2C(C)=C(C(=C)OC(=C)NC)c3c4c(c(C(C)C)c[n+]32)CCCC4)c2ccccc2-c2cc(CC3CCCC3)c([Si](C)(C)C)c[n+]21
• InChI: InChI=1S/C45H59N3OSi/c1-11-39-43(36-22-16-15-21-35(36)40-25-33(24-32-18-12-13-19-32)41(27-47(39)40)50(8,9)10)44-29(4)42(30(5)49-31(6)46-7)45-37-23-17-14-20-34(37)38(28(2)3)26-48(44)45/h11,15-16,21-22,25-28,32,39,43-44,46H,1,5-6,12-14,17-20,23-24H2,2-4,7-10H3/q+2
• InChIKey: SUTWZWAESYMFAB-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 29.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.07
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[2-(cyclopentylmethyl)-6-ethenyl-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]-2-methyl-6-propan-2-yl-7,8,9,10-tetrahydro-3H-pyrrolo[2,1-a]isoquinolin-4-ium-1-yl]ethenoxy]-N-methylethenamine?

The IUPAC name of 1-[1-[3-[2-(cyclopentylmethyl)-6-ethenyl-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]-2-methyl-6-propan-2-yl-7,8,9,10-tetrahydro-3H-pyrrolo[2,1-a]isoquinolin-4-ium-1-yl]ethenoxy]-N-methylethenamine (CID 174080722) is 1-[1-[3-[2-(cyclopentylmethyl)-6-ethenyl-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]-2-methyl-6-propan-2-yl-7,8,9,10-tetrahydro-3H-pyrrolo[2,1-a]isoquinolin-4-ium-1-yl]ethenoxy]-N-methylethenamine.

What is the SMILES notation for 1-[1-[3-[2-(cyclopentylmethyl)-6-ethenyl-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]-2-methyl-6-propan-2-yl-7,8,9,10-tetrahydro-3H-pyrrolo[2,1-a]isoquinolin-4-ium-1-yl]ethenoxy]-N-methylethenamine?

The canonical SMILES for 1-[1-[3-[2-(cyclopentylmethyl)-6-ethenyl-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]-2-methyl-6-propan-2-yl-7,8,9,10-tetrahydro-3H-pyrrolo[2,1-a]isoquinolin-4-ium-1-yl]ethenoxy]-N-methylethenamine is C=CC1C(C2C(C)=C(C(=C)OC(=C)NC)c3c4c(c(C(C)C)c[n+]32)CCCC4)c2ccccc2-c2cc(CC3CCCC3)c([Si](C)(C)C)c[n+]21.

What is the InChIKey of 1-[1-[3-[2-(cyclopentylmethyl)-6-ethenyl-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]-2-methyl-6-propan-2-yl-7,8,9,10-tetrahydro-3H-pyrrolo[2,1-a]isoquinolin-4-ium-1-yl]ethenoxy]-N-methylethenamine?

The InChIKey is SUTWZWAESYMFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59N3OSi/c1-11-39-43(36-22-16-15-21-35(36)40-25-33(24-32-18-12-13-19-32)41(27-47(39)40)50(8,9)10)44-29(4)42(30(5)49-31(6)46-7)45-37-23-17-14-20-34(37)38(28(2)3)26-48(44)45/h11,15-16,21-22,25-28,32,39,43-44,46H,1,5-6,12-14,17-20,23-24H2,2-4,7-10H3/q+2.

What are the key properties of 1-[1-[3-[2-(cyclopentylmethyl)-6-ethenyl-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]-2-methyl-6-propan-2-yl-7,8,9,10-tetrahydro-3H-pyrrolo[2,1-a]isoquinolin-4-ium-1-yl]ethenoxy]-N-methylethenamine?

1-[1-[3-[2-(cyclopentylmethyl)-6-ethenyl-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]-2-methyl-6-propan-2-yl-7,8,9,10-tetrahydro-3H-pyrrolo[2,1-a]isoquinolin-4-ium-1-yl]ethenoxy]-N-methylethenamine has a molecular weight of 686.07 g/mol, XLogP of 9.28, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[2-(cyclopentylmethyl)-6-ethenyl-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]-2-methyl-6-propan-2-yl-7,8,9,10-tetrahydro-3H-pyrrolo[2,1-a]isoquinolin-4-ium-1-yl]ethenoxy]-N-methylethenamine is sourced from PubChem (CID 174080722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).