[7-[22-(2,6-dimethyl-4-pyridinyl)-6-fluoro-11-methyl-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-14-yl]-2-(2-methylpropyl)-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane

C51H51FN4SSi+2 — CID 174080181

IUPAC[7-[22-(2,6-dimethyl-4-pyridinyl)-6-fluoro-11-methyl-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-14-yl]-2-(2-methylpropyl)-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane
SMILESC=CCC1C(C2c3cc(C)c4c(sc5cc(F)ccc54)c3-c3n(-c4cc(C)nc(C)c4)c4ccccc4[n+]32)c2ccccc2-c2cc(CC(C)C)c([Si](C)(C)C)c[n+]21
InChIInChI=1S/C51H51FN4SSi/c1-10-15-42-47(37-17-12-11-16-36(37)43-26-33(22-29(2)3)45(28-54(42)43)58(7,8)9)49-39-23-30(4)46-38-21-20-34(52)27-44(38)57-50(46)48(39)51-55(35-24-31(5)53-32(6)25-35)40-18-13-14-19-41(40)56(49)51/h10-14,16-21,23-29,42,47,49H,1,15,22H2,2-9H3/q+2
InChIKeyFKJHCZJCVLOHEI-UHFFFAOYSA-N
MW799.15 g/mol
LogP11.93
Rot. Bonds7

About [7-[22-(2,6-dimethyl-4-pyridinyl)-6-fluoro-11-methyl-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-14-yl]-2-(2-methylpropyl)-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane

[7-[22-(2,6-dimethyl-4-pyridinyl)-6-fluoro-11-methyl-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-14-yl]-2-(2-methylpropyl)-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane (PubChem CID 174080181) has the molecular formula C51H51FN4SSi+2 and a molecular weight of 799.15 g/mol. Its IUPAC name is [7-[22-(2,6-dimethyl-4-pyridinyl)-6-fluoro-11-methyl-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-14-yl]-2-(2-methylpropyl)-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane.

Molecular Properties

Compound Name[7-[22-(2,6-dimethyl-4-pyridinyl)-6-fluoro-11-methyl-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-14-yl]-2-(2-methylpropyl)-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane
PubChem CID174080181
Molecular FormulaC51H51FN4SSi+2
Molecular Weight799.15 g/mol
Exact Mass798.36
IUPAC Name[7-[22-(2,6-dimethyl-4-pyridinyl)-6-fluoro-11-methyl-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-14-yl]-2-(2-methylpropyl)-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane
SMILESC=CCC1C(C2c3cc(C)c4c(sc5cc(F)ccc54)c3-c3n(-c4cc(C)nc(C)c4)c4ccccc4[n+]32)c2ccccc2-c2cc(CC(C)C)c([Si](C)(C)C)c[n+]21
InChIInChI=1S/C51H51FN4SSi/c1-10-15-42-47(37-17-12-11-16-36(37)43-26-33(22-29(2)3)45(28-54(42)43)58(7,8)9)49-39-23-30(4)46-38-21-20-34(52)27-44(38)57-50(46)48(39)51-55(35-24-31(5)53-32(6)25-35)40-18-13-14-19-41(40)56(49)51/h10-14,16-21,23-29,42,47,49H,1,15,22H2,2-9H3/q+2
InChIKeyFKJHCZJCVLOHEI-UHFFFAOYSA-N
XLogP11.93
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.15
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [7-[22-(2,6-dimethyl-4-pyridinyl)-6-fluoro-11-methyl-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-14-yl]-2-(2-methylpropyl)-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [7-[22-(2,6-dimethyl-4-pyridinyl)-6-fluoro-11-methyl-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-14-yl]-2-(2-methylpropyl)-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?
The IUPAC name of [7-[22-(2,6-dimethyl-4-pyridinyl)-6-fluoro-11-methyl-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-14-yl]-2-(2-methylpropyl)-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane (CID 174080181) is [7-[22-(2,6-dimethyl-4-pyridinyl)-6-fluoro-11-methyl-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-14-yl]-2-(2-methylpropyl)-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane.
What is the SMILES notation for [7-[22-(2,6-dimethyl-4-pyridinyl)-6-fluoro-11-methyl-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-14-yl]-2-(2-methylpropyl)-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?
The canonical SMILES for [7-[22-(2,6-dimethyl-4-pyridinyl)-6-fluoro-11-methyl-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-14-yl]-2-(2-methylpropyl)-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane is C=CCC1C(C2c3cc(C)c4c(sc5cc(F)ccc54)c3-c3n(-c4cc(C)nc(C)c4)c4ccccc4[n+]32)c2ccccc2-c2cc(CC(C)C)c([Si](C)(C)C)c[n+]21.
What is the InChIKey of [7-[22-(2,6-dimethyl-4-pyridinyl)-6-fluoro-11-methyl-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-14-yl]-2-(2-methylpropyl)-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?
The InChIKey is FKJHCZJCVLOHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H51FN4SSi/c1-10-15-42-47(37-17-12-11-16-36(37)43-26-33(22-29(2)3)45(28-54(42)43)58(7,8)9)49-39-23-30(4)46-38-21-20-34(52)27-44(38)57-50(46)48(39)51-55(35-24-31(5)53-32(6)25-35)40-18-13-14-19-41(40)56(49)51/h10-14,16-21,23-29,42,47,49H,1,15,22H2,2-9H3/q+2.
What are the key properties of [7-[22-(2,6-dimethyl-4-pyridinyl)-6-fluoro-11-methyl-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-14-yl]-2-(2-methylpropyl)-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?
[7-[22-(2,6-dimethyl-4-pyridinyl)-6-fluoro-11-methyl-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-14-yl]-2-(2-methylpropyl)-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane has a molecular weight of 799.15 g/mol, XLogP of 11.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[22-(2,6-dimethyl-4-pyridinyl)-6-fluoro-11-methyl-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-14-yl]-2-(2-methylpropyl)-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane is sourced from PubChem (CID 174080181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).