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)-5,5-diethyl-10-methyl-4-methylidenethieno[2,3-a]quinolizin-6-ium

C35H28NO2S+ — CID 123534981

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)-5,5-diethyl-10-methyl-4-methylidenethieno[2,3-a]quinolizin-6-ium
SMILESC=C1c2cc(-c3ccc4oc5cc6oc7ccccc7c6cc5c4c3)sc2-c2c(C)ccc[n+]2C1(CC)CC
InChIInChI=1S/C35H28NO2S/c1-5-35(6-2)21(4)24-18-32(39-34(24)33-20(3)10-9-15-36(33)35)22-13-14-29-25(16-22)27-17-26-23-11-7-8-12-28(23)37-30(26)19-31(27)38-29/h7-19H,4-6H2,1-3H3/q+1
InChIKeyDVHPGFLWKOGKDH-UHFFFAOYSA-N
MW526.68 g/mol
LogP10.02
Rot. Bonds3

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)-5,5-diethyl-10-methyl-4-methylidenethieno[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)-5,5-diethyl-10-methyl-4-methylidenethieno[2,3-a]quinolizin-6-ium (PubChem CID 123534981) has the molecular formula C35H28NO2S+ and a molecular weight of 526.68 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)-5,5-diethyl-10-methyl-4-methylidenethieno[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)-5,5-diethyl-10-methyl-4-methylidenethieno[2,3-a]quinolizin-6-ium
PubChem CID123534981
Molecular FormulaC35H28NO2S+
Molecular Weight526.68 g/mol
Exact Mass526.18
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)-5,5-diethyl-10-methyl-4-methylidenethieno[2,3-a]quinolizin-6-ium
SMILESC=C1c2cc(-c3ccc4oc5cc6oc7ccccc7c6cc5c4c3)sc2-c2c(C)ccc[n+]2C1(CC)CC
InChIInChI=1S/C35H28NO2S/c1-5-35(6-2)21(4)24-18-32(39-34(24)33-20(3)10-9-15-36(33)35)22-13-14-29-25(16-22)27-17-26-23-11-7-8-12-28(23)37-30(26)19-31(27)38-29/h7-19H,4-6H2,1-3H3/q+1
InChIKeyDVHPGFLWKOGKDH-UHFFFAOYSA-N
XLogP10.02
TPSA30.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 510.02
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)-5,5-diethyl-10-methyl-4-methylidenethieno[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)-5,5-diethyl-10-methyl-4-methylidenethieno[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)-5,5-diethyl-10-methyl-4-methylidenethieno[2,3-a]quinolizin-6-ium (CID 123534981) 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)-5,5-diethyl-10-methyl-4-methylidenethieno[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)-5,5-diethyl-10-methyl-4-methylidenethieno[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)-5,5-diethyl-10-methyl-4-methylidenethieno[2,3-a]quinolizin-6-ium is C=C1c2cc(-c3ccc4oc5cc6oc7ccccc7c6cc5c4c3)sc2-c2c(C)ccc[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)-5,5-diethyl-10-methyl-4-methylidenethieno[2,3-a]quinolizin-6-ium?
The InChIKey is DVHPGFLWKOGKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28NO2S/c1-5-35(6-2)21(4)24-18-32(39-34(24)33-20(3)10-9-15-36(33)35)22-13-14-29-25(16-22)27-17-26-23-11-7-8-12-28(23)37-30(26)19-31(27)38-29/h7-19H,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)-5,5-diethyl-10-methyl-4-methylidenethieno[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)-5,5-diethyl-10-methyl-4-methylidenethieno[2,3-a]quinolizin-6-ium has a molecular weight of 526.68 g/mol, XLogP of 10.02, 3 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)-5,5-diethyl-10-methyl-4-methylidenethieno[2,3-a]quinolizin-6-ium is sourced from PubChem (CID 123534981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).