ethane;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-oxobutylsulfanyl)benzoic acid

C42H50Cl3N2O10S3+ — CID 166530498

IUPACethane;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-oxobutylsulfanyl)benzoic acid
SMILESCC.CC.CCC(=O)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/C38H37Cl3N2O10S3.2C2H6/c1-8-20(44)15-54-35-33(40)30(31(36(45)46)32(39)34(35)41)29-23-9-21-18(16-55(47,48)49)13-37(2,3)42(6)25(21)11-27(23)53-28-12-26-22(10-24(28)29)19(17-56(50,51)52)14-38(4,5)43(26)7;2*1-2/h9-14H,8,15-17H2,1-7H3,(H2-,45,46,47,48,49,50,51,52);2*1-2H3/p+1
InChIKeyADHTUSOHKWYYBA-UHFFFAOYSA-O
MW945.43 g/mol
LogP8.51
Rot. Bonds10

About ethane;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-oxobutylsulfanyl)benzoic acid

ethane;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-oxobutylsulfanyl)benzoic acid (PubChem CID 166530498) has the molecular formula C42H50Cl3N2O10S3+ and a molecular weight of 945.43 g/mol. Its IUPAC name is ethane;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-oxobutylsulfanyl)benzoic acid.

Molecular Properties

Compound Nameethane;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-oxobutylsulfanyl)benzoic acid
PubChem CID166530498
Molecular FormulaC42H50Cl3N2O10S3+
Molecular Weight945.43 g/mol
Exact Mass943.17
IUPAC Nameethane;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-oxobutylsulfanyl)benzoic acid
SMILESCC.CC.CCC(=O)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/C38H37Cl3N2O10S3.2C2H6/c1-8-20(44)15-54-35-33(40)30(31(36(45)46)32(39)34(35)41)29-23-9-21-18(16-55(47,48)49)13-37(2,3)42(6)25(21)11-27(23)53-28-12-26-22(10-24(28)29)19(17-56(50,51)52)14-38(4,5)43(26)7;2*1-2/h9-14H,8,15-17H2,1-7H3,(H2-,45,46,47,48,49,50,51,52);2*1-2H3/p+1
InChIKeyADHTUSOHKWYYBA-UHFFFAOYSA-O
XLogP8.51
TPSA178.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.43
LogP ≤ 58.51
H-Bond Donors ≤ 53
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze ethane;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-oxobutylsulfanyl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;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-oxobutylsulfanyl)benzoic acid?
The IUPAC name of ethane;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-oxobutylsulfanyl)benzoic acid (CID 166530498) is ethane;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-oxobutylsulfanyl)benzoic acid.
What is the SMILES notation for ethane;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-oxobutylsulfanyl)benzoic acid?
The canonical SMILES for ethane;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-oxobutylsulfanyl)benzoic acid is CC.CC.CCC(=O)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 ethane;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-oxobutylsulfanyl)benzoic acid?
The InChIKey is ADHTUSOHKWYYBA-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H37Cl3N2O10S3.2C2H6/c1-8-20(44)15-54-35-33(40)30(31(36(45)46)32(39)34(35)41)29-23-9-21-18(16-55(47,48)49)13-37(2,3)42(6)25(21)11-27(23)53-28-12-26-22(10-24(28)29)19(17-56(50,51)52)14-38(4,5)43(26)7;2*1-2/h9-14H,8,15-17H2,1-7H3,(H2-,45,46,47,48,49,50,51,52);2*1-2H3/p+1.
What are the key properties of ethane;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-oxobutylsulfanyl)benzoic acid?
ethane;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-oxobutylsulfanyl)benzoic acid has a molecular weight of 945.43 g/mol, XLogP of 8.51, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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-oxobutylsulfanyl)benzoic acid is sourced from PubChem (CID 166530498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).