5-(1-deuterio-4,4-dimethylcyclohexyl)-13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;14-(2,4-dimethylphenyl)-5,13-dimethyl-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene

C79H72N3S3+3 — CID 163658171

IUPAC5-(1-deuterio-4,4-dimethylcyclohexyl)-13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;14-(2,4-dimethylphenyl)-5,13-dimethyl-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
SMILESCc1ccc(-c2cc3sc4cc5cc(C)ccc5cc4c3c[n+]2C)c(C)c1.Cc1ccccc1-c1cc2sc3cc4ccccc4cc3c2c[n+]1C.[2H]C1(c2ccc3c(ccc4c5c[n+](C)c(-c6ccccc6C)cc5sc34)c2)CCC(C)(C)CC1
InChIInChI=1S/C31H32NS.C25H22NS.C23H18NS/c1-20-7-5-6-8-24(20)28-18-29-27(19-32(28)4)26-12-10-23-17-22(9-11-25(23)30(26)33-29)21-13-15-31(2,3)16-14-21;1-15-6-8-20(17(3)9-15)23-13-25-22(14-26(23)4)21-11-18-7-5-16(2)10-19(18)12-24(21)27-25;1-15-7-3-6-10-18(15)21-13-23-20(14-24(21)2)19-11-16-8-4-5-9-17(16)12-22(19)25-23/h5-12,17-19,21H,13-16H2,1-4H3;5-14H,1-4H3;3-14H,1-2H3/q3*+1/i21D;;
InChIKeyIEQPEGBVYWUGDQ-LZNRWZRQSA-N
MW1160.67 g/mol
LogP21.32
Rot. Bonds4

About 5-(1-deuterio-4,4-dimethylcyclohexyl)-13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;14-(2,4-dimethylphenyl)-5,13-dimethyl-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene

5-(1-deuterio-4,4-dimethylcyclohexyl)-13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;14-(2,4-dimethylphenyl)-5,13-dimethyl-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene (PubChem CID 163658171) has the molecular formula C79H72N3S3+3 and a molecular weight of 1160.67 g/mol. Its IUPAC name is 5-(1-deuterio-4,4-dimethylcyclohexyl)-13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;14-(2,4-dimethylphenyl)-5,13-dimethyl-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene.

Molecular Properties

Compound Name5-(1-deuterio-4,4-dimethylcyclohexyl)-13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;14-(2,4-dimethylphenyl)-5,13-dimethyl-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
PubChem CID163658171
Molecular FormulaC79H72N3S3+3
Molecular Weight1160.67 g/mol
Exact Mass1159.49
IUPAC Name5-(1-deuterio-4,4-dimethylcyclohexyl)-13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;14-(2,4-dimethylphenyl)-5,13-dimethyl-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
SMILESCc1ccc(-c2cc3sc4cc5cc(C)ccc5cc4c3c[n+]2C)c(C)c1.Cc1ccccc1-c1cc2sc3cc4ccccc4cc3c2c[n+]1C.[2H]C1(c2ccc3c(ccc4c5c[n+](C)c(-c6ccccc6C)cc5sc34)c2)CCC(C)(C)CC1
InChIInChI=1S/C31H32NS.C25H22NS.C23H18NS/c1-20-7-5-6-8-24(20)28-18-29-27(19-32(28)4)26-12-10-23-17-22(9-11-25(23)30(26)33-29)21-13-15-31(2,3)16-14-21;1-15-6-8-20(17(3)9-15)23-13-25-22(14-26(23)4)21-11-18-7-5-16(2)10-19(18)12-24(21)27-25;1-15-7-3-6-10-18(15)21-13-23-20(14-24(21)2)19-11-16-8-4-5-9-17(16)12-22(19)25-23/h5-12,17-19,21H,13-16H2,1-4H3;5-14H,1-4H3;3-14H,1-2H3/q3*+1/i21D;;
InChIKeyIEQPEGBVYWUGDQ-LZNRWZRQSA-N
XLogP21.32
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001160.67
LogP ≤ 521.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(1-deuterio-4,4-dimethylcyclohexyl)-13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;14-(2,4-dimethylphenyl)-5,13-dimethyl-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene with MolForge

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Related Compounds

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CID 129119529
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CID 163653242
CID 163653242
CID 163659877
CID 163659877
CID 163661941
CID 163661941
CID 163664597
CID 163664597
CID 123694027
CID 123694027
CID 123957227
CID 123957227
CID 130381657
CID 130381657
CID 138554425
CID 138554425
CID 138554592
CID 138554592
CID 141655018
CID 141655018

Frequently Asked Questions

What is the IUPAC name of 5-(1-deuterio-4,4-dimethylcyclohexyl)-13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;14-(2,4-dimethylphenyl)-5,13-dimethyl-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?
The IUPAC name of 5-(1-deuterio-4,4-dimethylcyclohexyl)-13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;14-(2,4-dimethylphenyl)-5,13-dimethyl-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene (CID 163658171) is 5-(1-deuterio-4,4-dimethylcyclohexyl)-13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;14-(2,4-dimethylphenyl)-5,13-dimethyl-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene.
What is the SMILES notation for 5-(1-deuterio-4,4-dimethylcyclohexyl)-13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;14-(2,4-dimethylphenyl)-5,13-dimethyl-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?
The canonical SMILES for 5-(1-deuterio-4,4-dimethylcyclohexyl)-13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;14-(2,4-dimethylphenyl)-5,13-dimethyl-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene is Cc1ccc(-c2cc3sc4cc5cc(C)ccc5cc4c3c[n+]2C)c(C)c1.Cc1ccccc1-c1cc2sc3cc4ccccc4cc3c2c[n+]1C.[2H]C1(c2ccc3c(ccc4c5c[n+](C)c(-c6ccccc6C)cc5sc34)c2)CCC(C)(C)CC1.
What is the InChIKey of 5-(1-deuterio-4,4-dimethylcyclohexyl)-13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;14-(2,4-dimethylphenyl)-5,13-dimethyl-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?
The InChIKey is IEQPEGBVYWUGDQ-LZNRWZRQSA-N. The full InChI is InChI=1S/C31H32NS.C25H22NS.C23H18NS/c1-20-7-5-6-8-24(20)28-18-29-27(19-32(28)4)26-12-10-23-17-22(9-11-25(23)30(26)33-29)21-13-15-31(2,3)16-14-21;1-15-6-8-20(17(3)9-15)23-13-25-22(14-26(23)4)21-11-18-7-5-16(2)10-19(18)12-24(21)27-25;1-15-7-3-6-10-18(15)21-13-23-20(14-24(21)2)19-11-16-8-4-5-9-17(16)12-22(19)25-23/h5-12,17-19,21H,13-16H2,1-4H3;5-14H,1-4H3;3-14H,1-2H3/q3*+1/i21D;;.
What are the key properties of 5-(1-deuterio-4,4-dimethylcyclohexyl)-13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;14-(2,4-dimethylphenyl)-5,13-dimethyl-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?
5-(1-deuterio-4,4-dimethylcyclohexyl)-13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;14-(2,4-dimethylphenyl)-5,13-dimethyl-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene has a molecular weight of 1160.67 g/mol, XLogP of 21.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-deuterio-4,4-dimethylcyclohexyl)-13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;14-(2,4-dimethylphenyl)-5,13-dimethyl-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;13-methyl-14-(2-methylphenyl)-17-thia-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene is sourced from PubChem (CID 163658171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).