13-methyl-14-(2,3,5-trimethylphenyl)-11-oxa-15-thia-13-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene

C23H20NOS+ — CID 164756964

IUPAC13-methyl-14-(2,3,5-trimethylphenyl)-11-oxa-15-thia-13-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene
SMILESCc1cc(C)c(C)c(-c2sc3c4c(ccc5ccccc54)oc3[n+]2C)c1
InChIInChI=1S/C23H20NOS/c1-13-11-14(2)15(3)18(12-13)23-24(4)22-21(26-23)20-17-8-6-5-7-16(17)9-10-19(20)25-22/h5-12H,1-4H3/q+1
InChIKeyLILOPLVRUICQEV-UHFFFAOYSA-N
MW358.49 g/mol
LogP6.22
Rot. Bonds1

About 13-methyl-14-(2,3,5-trimethylphenyl)-11-oxa-15-thia-13-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene

13-methyl-14-(2,3,5-trimethylphenyl)-11-oxa-15-thia-13-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene (PubChem CID 164756964) has the molecular formula C23H20NOS+ and a molecular weight of 358.49 g/mol. Its IUPAC name is 13-methyl-14-(2,3,5-trimethylphenyl)-11-oxa-15-thia-13-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene.

Molecular Properties

Compound Name13-methyl-14-(2,3,5-trimethylphenyl)-11-oxa-15-thia-13-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene
PubChem CID164756964
Molecular FormulaC23H20NOS+
Molecular Weight358.49 g/mol
Exact Mass358.13
IUPAC Name13-methyl-14-(2,3,5-trimethylphenyl)-11-oxa-15-thia-13-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene
SMILESCc1cc(C)c(C)c(-c2sc3c4c(ccc5ccccc54)oc3[n+]2C)c1
InChIInChI=1S/C23H20NOS/c1-13-11-14(2)15(3)18(12-13)23-24(4)22-21(26-23)20-17-8-6-5-7-16(17)9-10-19(20)25-22/h5-12H,1-4H3/q+1
InChIKeyLILOPLVRUICQEV-UHFFFAOYSA-N
XLogP6.22
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.49
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 13-methyl-14-(2,3,5-trimethylphenyl)-11-oxa-15-thia-13-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene with MolForge

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Related Compounds

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1-methylbenzo[e][1]benzofuran
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2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene-(2,4,6-trimethylphenyl)phosphane
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11-methyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene
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4-deuterio-8-fluoro-2,3-dimethyl-1-(2,3,5-trimethylphenyl)benzo[h]isoquinolin-2-ium
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21,21,42,42-tetramethyl-7,28-dioxaundecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4(20),5,8(17),9,11,13,15,18,22,25(41),26,29(38),30,32,34,36,39-nonadecaene
CID 126674040

Frequently Asked Questions

What is the IUPAC name of 13-methyl-14-(2,3,5-trimethylphenyl)-11-oxa-15-thia-13-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene?
The IUPAC name of 13-methyl-14-(2,3,5-trimethylphenyl)-11-oxa-15-thia-13-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene (CID 164756964) is 13-methyl-14-(2,3,5-trimethylphenyl)-11-oxa-15-thia-13-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene.
What is the SMILES notation for 13-methyl-14-(2,3,5-trimethylphenyl)-11-oxa-15-thia-13-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene?
The canonical SMILES for 13-methyl-14-(2,3,5-trimethylphenyl)-11-oxa-15-thia-13-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene is Cc1cc(C)c(C)c(-c2sc3c4c(ccc5ccccc54)oc3[n+]2C)c1.
What is the InChIKey of 13-methyl-14-(2,3,5-trimethylphenyl)-11-oxa-15-thia-13-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene?
The InChIKey is LILOPLVRUICQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20NOS/c1-13-11-14(2)15(3)18(12-13)23-24(4)22-21(26-23)20-17-8-6-5-7-16(17)9-10-19(20)25-22/h5-12H,1-4H3/q+1.
What are the key properties of 13-methyl-14-(2,3,5-trimethylphenyl)-11-oxa-15-thia-13-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene?
13-methyl-14-(2,3,5-trimethylphenyl)-11-oxa-15-thia-13-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene has a molecular weight of 358.49 g/mol, XLogP of 6.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-14-(2,3,5-trimethylphenyl)-11-oxa-15-thia-13-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene is sourced from PubChem (CID 164756964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).