9-[11-(4-methoxypentan-2-yloxy)-[1]benzothiolo[2,3-a]indolizin-10-ium-11-yl]-18-thia-7-azoniatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaene

C36H34N2O2S2+2 — CID 123594112

IUPAC9-[11-(4-methoxypentan-2-yloxy)-[1]benzothiolo[2,3-a]indolizin-10-ium-11-yl]-18-thia-7-azoniatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaene
SMILESCOC(C)CC(C)OC1(C2Cc3c(sc4ccccc34)-c3cccc[n+]3C2)c2c(sc3ccccc23)-c2cccc[n+]21
InChIInChI=1S/C36H34N2O2S2/c1-23(39-3)20-24(2)40-36(33-27-13-5-7-17-32(27)42-35(33)30-15-9-11-19-38(30)36)25-21-28-26-12-4-6-16-31(26)41-34(28)29-14-8-10-18-37(29)22-25/h4-19,23-25H,20-22H2,1-3H3/q+2
InChIKeyVPGLUMPYQZFNRE-UHFFFAOYSA-N
MW590.81 g/mol
LogP7.74
Rot. Bonds6

About 9-[11-(4-methoxypentan-2-yloxy)-[1]benzothiolo[2,3-a]indolizin-10-ium-11-yl]-18-thia-7-azoniatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaene

9-[11-(4-methoxypentan-2-yloxy)-[1]benzothiolo[2,3-a]indolizin-10-ium-11-yl]-18-thia-7-azoniatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaene (PubChem CID 123594112) has the molecular formula C36H34N2O2S2+2 and a molecular weight of 590.81 g/mol. Its IUPAC name is 9-[11-(4-methoxypentan-2-yloxy)-[1]benzothiolo[2,3-a]indolizin-10-ium-11-yl]-18-thia-7-azoniatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaene.

Molecular Properties

Compound Name9-[11-(4-methoxypentan-2-yloxy)-[1]benzothiolo[2,3-a]indolizin-10-ium-11-yl]-18-thia-7-azoniatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaene
PubChem CID123594112
Molecular FormulaC36H34N2O2S2+2
Molecular Weight590.81 g/mol
Exact Mass590.21
IUPAC Name9-[11-(4-methoxypentan-2-yloxy)-[1]benzothiolo[2,3-a]indolizin-10-ium-11-yl]-18-thia-7-azoniatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaene
SMILESCOC(C)CC(C)OC1(C2Cc3c(sc4ccccc34)-c3cccc[n+]3C2)c2c(sc3ccccc23)-c2cccc[n+]21
InChIInChI=1S/C36H34N2O2S2/c1-23(39-3)20-24(2)40-36(33-27-13-5-7-17-32(27)42-35(33)30-15-9-11-19-38(30)36)25-21-28-26-12-4-6-16-31(26)41-34(28)29-14-8-10-18-37(29)22-25/h4-19,23-25H,20-22H2,1-3H3/q+2
InChIKeyVPGLUMPYQZFNRE-UHFFFAOYSA-N
XLogP7.74
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.81
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[11-(4-methoxypentan-2-yloxy)-[1]benzothiolo[2,3-a]indolizin-10-ium-11-yl]-18-thia-7-azoniatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaene with MolForge

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

Launch Full Analysis

Related Compounds

4,6-Dimethylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium]
CID 58113523
4,6-Diphenylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium]
CID 58113603
6-[4-(11H-[1]benzothiolo[2,3-a]indolizin-10-ium-11-yloxy)pentan-2-yloxy]-6,7-dihydro-[1]benzothiolo[2,3-a]quinolizin-5-ium
CID 123281644
[1,3-Dimethoxy-3-(4-methylcyclohexa-1,5-dien-1-yl)propyl]benzene;ethane;2-[3-(3-methylbutan-2-yl)-1-benzothiophen-2-yl]pyridine
CID 144536452

Frequently Asked Questions

What is the IUPAC name of 9-[11-(4-methoxypentan-2-yloxy)-[1]benzothiolo[2,3-a]indolizin-10-ium-11-yl]-18-thia-7-azoniatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaene?
The IUPAC name of 9-[11-(4-methoxypentan-2-yloxy)-[1]benzothiolo[2,3-a]indolizin-10-ium-11-yl]-18-thia-7-azoniatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaene (CID 123594112) is 9-[11-(4-methoxypentan-2-yloxy)-[1]benzothiolo[2,3-a]indolizin-10-ium-11-yl]-18-thia-7-azoniatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaene.
What is the SMILES notation for 9-[11-(4-methoxypentan-2-yloxy)-[1]benzothiolo[2,3-a]indolizin-10-ium-11-yl]-18-thia-7-azoniatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaene?
The canonical SMILES for 9-[11-(4-methoxypentan-2-yloxy)-[1]benzothiolo[2,3-a]indolizin-10-ium-11-yl]-18-thia-7-azoniatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaene is COC(C)CC(C)OC1(C2Cc3c(sc4ccccc34)-c3cccc[n+]3C2)c2c(sc3ccccc23)-c2cccc[n+]21.
What is the InChIKey of 9-[11-(4-methoxypentan-2-yloxy)-[1]benzothiolo[2,3-a]indolizin-10-ium-11-yl]-18-thia-7-azoniatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaene?
The InChIKey is VPGLUMPYQZFNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N2O2S2/c1-23(39-3)20-24(2)40-36(33-27-13-5-7-17-32(27)42-35(33)30-15-9-11-19-38(30)36)25-21-28-26-12-4-6-16-31(26)41-34(28)29-14-8-10-18-37(29)22-25/h4-19,23-25H,20-22H2,1-3H3/q+2.
What are the key properties of 9-[11-(4-methoxypentan-2-yloxy)-[1]benzothiolo[2,3-a]indolizin-10-ium-11-yl]-18-thia-7-azoniatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaene?
9-[11-(4-methoxypentan-2-yloxy)-[1]benzothiolo[2,3-a]indolizin-10-ium-11-yl]-18-thia-7-azoniatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaene has a molecular weight of 590.81 g/mol, XLogP of 7.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[11-(4-methoxypentan-2-yloxy)-[1]benzothiolo[2,3-a]indolizin-10-ium-11-yl]-18-thia-7-azoniatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaene is sourced from PubChem (CID 123594112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).