2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]-4-(2-iminoethylsulfanyl)benzoic acid

C36H35Cl3N3O9S3+ — CID 170621448

IUPAC2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]-4-(2-iminoethylsulfanyl)benzoic acid
SMILES[H]/N=C/CSc1c(Cl)c(Cl)c(C(=O)O)c(C2=c3cc4c(cc3Oc3cc5c(cc32)C(CS(=O)(=O)O)=CC(C)(C)N5C)=[N+](C)C(C)(C)C=C4CS(=O)(=O)O)c1Cl
InChIInChI=1S/C36H34Cl3N3O9S3/c1-35(2)13-17(15-53(45,46)47)19-9-21-25(11-23(19)41(35)5)51-26-12-24-20(18(16-54(48,49)50)14-36(3,4)42(24)6)10-22(26)27(21)28-29(34(43)44)30(37)32(39)33(31(28)38)52-8-7-40/h7,9-14,40H,8,15-16H2,1-6H3,(H2-,43,44,45,46,47,48,49,50)/p+1/b40-7+
InChIKeyCRFHHKDSQYXREQ-HNPBULKBSA-O
MW856.25 g/mol
LogP6.12
Rot. Bonds9

About 2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]-4-(2-iminoethylsulfanyl)benzoic acid

2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]-4-(2-iminoethylsulfanyl)benzoic acid (PubChem CID 170621448) has the molecular formula C36H35Cl3N3O9S3+ and a molecular weight of 856.25 g/mol. Its IUPAC name is 2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]-4-(2-iminoethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]-4-(2-iminoethylsulfanyl)benzoic acid
PubChem CID170621448
Molecular FormulaC36H35Cl3N3O9S3+
Molecular Weight856.25 g/mol
Exact Mass854.06
IUPAC Name2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]-4-(2-iminoethylsulfanyl)benzoic acid
SMILES[H]/N=C/CSc1c(Cl)c(Cl)c(C(=O)O)c(C2=c3cc4c(cc3Oc3cc5c(cc32)C(CS(=O)(=O)O)=CC(C)(C)N5C)=[N+](C)C(C)(C)C=C4CS(=O)(=O)O)c1Cl
InChIInChI=1S/C36H34Cl3N3O9S3/c1-35(2)13-17(15-53(45,46)47)19-9-21-25(11-23(19)41(35)5)51-26-12-24-20(18(16-54(48,49)50)14-36(3,4)42(24)6)10-22(26)27(21)28-29(34(43)44)30(37)32(39)33(31(28)38)52-8-7-40/h7,9-14,40H,8,15-16H2,1-6H3,(H2-,43,44,45,46,47,48,49,50)/p+1/b40-7+
InChIKeyCRFHHKDSQYXREQ-HNPBULKBSA-O
XLogP6.12
TPSA185.37 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.25
LogP ≤ 56.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]-4-(2-iminoethylsulfanyl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]-4-(2-iminoethylsulfanyl)benzoic acid?
The IUPAC name of 2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]-4-(2-iminoethylsulfanyl)benzoic acid (CID 170621448) is 2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]-4-(2-iminoethylsulfanyl)benzoic acid.
What is the SMILES notation for 2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]-4-(2-iminoethylsulfanyl)benzoic acid?
The canonical SMILES for 2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]-4-(2-iminoethylsulfanyl)benzoic acid is [H]/N=C/CSc1c(Cl)c(Cl)c(C(=O)O)c(C2=c3cc4c(cc3Oc3cc5c(cc32)C(CS(=O)(=O)O)=CC(C)(C)N5C)=[N+](C)C(C)(C)C=C4CS(=O)(=O)O)c1Cl.
What is the InChIKey of 2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]-4-(2-iminoethylsulfanyl)benzoic acid?
The InChIKey is CRFHHKDSQYXREQ-HNPBULKBSA-O. The full InChI is InChI=1S/C36H34Cl3N3O9S3/c1-35(2)13-17(15-53(45,46)47)19-9-21-25(11-23(19)41(35)5)51-26-12-24-20(18(16-54(48,49)50)14-36(3,4)42(24)6)10-22(26)27(21)28-29(34(43)44)30(37)32(39)33(31(28)38)52-8-7-40/h7,9-14,40H,8,15-16H2,1-6H3,(H2-,43,44,45,46,47,48,49,50)/p+1/b40-7+.
What are the key properties of 2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]-4-(2-iminoethylsulfanyl)benzoic acid?
2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]-4-(2-iminoethylsulfanyl)benzoic acid has a molecular weight of 856.25 g/mol, XLogP of 6.12, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-6-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]-4-(2-iminoethylsulfanyl)benzoic acid is sourced from PubChem (CID 170621448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).