2-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-4,5,5-triethyl-4H-thieno[2,3-a]quinolizin-6-ium

C35H30NO2S+ — CID 123780537

IUPAC2-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-4,5,5-triethyl-4H-thieno[2,3-a]quinolizin-6-ium
SMILESCCC1c2cc(-c3ccc4oc5cc6oc7ccccc7c6cc5c4c3)sc2-c2cccc[n+]2C1(CC)CC
InChIInChI=1S/C35H30NO2S/c1-4-27-26-19-33(39-34(26)28-12-9-10-16-36(28)35(27,5-2)6-3)21-14-15-30-23(17-21)25-18-24-22-11-7-8-13-29(22)37-31(24)20-32(25)38-30/h7-20,27H,4-6H2,1-3H3/q+1
InChIKeyFJKALERKZSPUPW-UHFFFAOYSA-N
MW528.70 g/mol
LogP10.19
Rot. Bonds4

About 2-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-4,5,5-triethyl-4H-thieno[2,3-a]quinolizin-6-ium

2-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-4,5,5-triethyl-4H-thieno[2,3-a]quinolizin-6-ium (PubChem CID 123780537) has the molecular formula C35H30NO2S+ and a molecular weight of 528.70 g/mol. Its IUPAC name is 2-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-4,5,5-triethyl-4H-thieno[2,3-a]quinolizin-6-ium.

Molecular Properties

Compound Name2-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-4,5,5-triethyl-4H-thieno[2,3-a]quinolizin-6-ium
PubChem CID123780537
Molecular FormulaC35H30NO2S+
Molecular Weight528.70 g/mol
Exact Mass528.20
IUPAC Name2-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-4,5,5-triethyl-4H-thieno[2,3-a]quinolizin-6-ium
SMILESCCC1c2cc(-c3ccc4oc5cc6oc7ccccc7c6cc5c4c3)sc2-c2cccc[n+]2C1(CC)CC
InChIInChI=1S/C35H30NO2S/c1-4-27-26-19-33(39-34(26)28-12-9-10-16-36(28)35(27,5-2)6-3)21-14-15-30-23(17-21)25-18-24-22-11-7-8-13-29(22)37-31(24)20-32(25)38-30/h7-20,27H,4-6H2,1-3H3/q+1
InChIKeyFJKALERKZSPUPW-UHFFFAOYSA-N
XLogP10.19
TPSA30.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-4,5,5-triethyl-4H-thieno[2,3-a]quinolizin-6-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-4,5,5-triethyl-4H-thieno[2,3-a]quinolizin-6-ium?
The IUPAC name of 2-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-4,5,5-triethyl-4H-thieno[2,3-a]quinolizin-6-ium (CID 123780537) is 2-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-4,5,5-triethyl-4H-thieno[2,3-a]quinolizin-6-ium.
What is the SMILES notation for 2-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-4,5,5-triethyl-4H-thieno[2,3-a]quinolizin-6-ium?
The canonical SMILES for 2-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-4,5,5-triethyl-4H-thieno[2,3-a]quinolizin-6-ium is CCC1c2cc(-c3ccc4oc5cc6oc7ccccc7c6cc5c4c3)sc2-c2cccc[n+]2C1(CC)CC.
What is the InChIKey of 2-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-4,5,5-triethyl-4H-thieno[2,3-a]quinolizin-6-ium?
The InChIKey is FJKALERKZSPUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30NO2S/c1-4-27-26-19-33(39-34(26)28-12-9-10-16-36(28)35(27,5-2)6-3)21-14-15-30-23(17-21)25-18-24-22-11-7-8-13-29(22)37-31(24)20-32(25)38-30/h7-20,27H,4-6H2,1-3H3/q+1.
What are the key properties of 2-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-4,5,5-triethyl-4H-thieno[2,3-a]quinolizin-6-ium?
2-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-4,5,5-triethyl-4H-thieno[2,3-a]quinolizin-6-ium has a molecular weight of 528.70 g/mol, XLogP of 10.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-4,5,5-triethyl-4H-thieno[2,3-a]quinolizin-6-ium is sourced from PubChem (CID 123780537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).