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

C34H30N2O2S2+2 — CID 123281644

IUPAC6-[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
SMILESCC(CC(C)OC1c2c(sc3ccccc23)-c2cccc[n+]21)OC1Cc2c(sc3ccccc23)-c2cccc[n+]21
InChIInChI=1S/C34H30N2O2S2/c1-21(37-30-20-25-23-11-3-5-15-28(23)39-32(25)26-13-7-9-17-35(26)30)19-22(2)38-34-31-24-12-4-6-16-29(24)40-33(31)27-14-8-10-18-36(27)34/h3-18,21-22,30,34H,19-20H2,1-2H3/q+2
InChIKeyJOEPHRASNSMGGG-UHFFFAOYSA-N
MW562.76 g/mol
LogP7.84
Rot. Bonds6

About 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

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 (PubChem CID 123281644) has the molecular formula C34H30N2O2S2+2 and a molecular weight of 562.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID123281644
Molecular FormulaC34H30N2O2S2+2
Molecular Weight562.76 g/mol
Exact Mass562.17
IUPAC Name6-[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
SMILESCC(CC(C)OC1c2c(sc3ccccc23)-c2cccc[n+]21)OC1Cc2c(sc3ccccc23)-c2cccc[n+]21
InChIInChI=1S/C34H30N2O2S2/c1-21(37-30-20-25-23-11-3-5-15-28(23)39-32(25)26-13-7-9-17-35(26)30)19-22(2)38-34-31-24-12-4-6-16-29(24)40-33(31)27-14-8-10-18-36(27)34/h3-18,21-22,30,34H,19-20H2,1-2H3/q+2
InChIKeyJOEPHRASNSMGGG-UHFFFAOYSA-N
XLogP7.84
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.76
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-N,N-dimethyl-3-pyridin-2-ylpentan-3-amine
CID 69428032
7,7-Diethyl-6-(4-methoxypent-3-en-2-yloxy)-6-methyl-[1]benzothiolo[2,3-a]quinolizin-5-ium
CID 123404941
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
[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
[6-(3H-dibenzothiophen-3-id-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium;8-(5,5,8,8-tetradeuterio-6,7-dihydroisoquinolin-3-yl)-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 155612010
5',11'-bis(5-methylthiophen-2-yl)-4,6-diphenylspiro[4H-1,3-dioxine-2,8'-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene]
CID 91112993

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CC(C)OC1c2c(sc3ccccc23)-c2cccc[n+]21)OC1Cc2c(sc3ccccc23)-c2cccc[n+]21.
What is the InChIKey of 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?
The InChIKey is JOEPHRASNSMGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O2S2/c1-21(37-30-20-25-23-11-3-5-15-28(23)39-32(25)26-13-7-9-17-35(26)30)19-22(2)38-34-31-24-12-4-6-16-29(24)40-33(31)27-14-8-10-18-36(27)34/h3-18,21-22,30,34H,19-20H2,1-2H3/q+2.
What are the key properties of 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?
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 has a molecular weight of 562.76 g/mol, XLogP of 7.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123281644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).