2,3,5-trichloro-6-(6,7,7,9,17,19,19,20-octamethyl-4,22-disulfo-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

C38H38Cl3N2O10S3+ — CID 166530478

IUPAC2,3,5-trichloro-6-(6,7,7,9,17,19,19,20-octamethyl-4,22-disulfo-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
SMILESCCC(=O)CSc1c(Cl)c(Cl)c(C(=O)O)c(C2=c3cc4c(c(S(=O)(=O)O)c3Oc3c2cc2c(c3S(=O)(=O)O)N(C)C(C)(C)C=C2C)=[N+](C)C(C)(C)C=C4C)c1Cl
InChIInChI=1S/C38H37Cl3N2O10S3/c1-10-18(44)15-54-33-27(40)24(25(36(45)46)26(39)28(33)41)23-21-11-19-16(2)13-37(4,5)42(8)29(19)34(55(47,48)49)31(21)53-32-22(23)12-20-17(3)14-38(6,7)43(9)30(20)35(32)56(50,51)52/h11-14H,10,15H2,1-9H3,(H2-,45,46,47,48,49,50,51,52)/p+1
InChIKeySYEPBNUYCIGLHG-UHFFFAOYSA-O
MW885.29 g/mol
LogP7.21
Rot. Bonds8

About 2,3,5-trichloro-6-(6,7,7,9,17,19,19,20-octamethyl-4,22-disulfo-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

2,3,5-trichloro-6-(6,7,7,9,17,19,19,20-octamethyl-4,22-disulfo-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 166530478) has the molecular formula C38H38Cl3N2O10S3+ and a molecular weight of 885.29 g/mol. Its IUPAC name is 2,3,5-trichloro-6-(6,7,7,9,17,19,19,20-octamethyl-4,22-disulfo-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 Name2,3,5-trichloro-6-(6,7,7,9,17,19,19,20-octamethyl-4,22-disulfo-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 CID166530478
Molecular FormulaC38H38Cl3N2O10S3+
Molecular Weight885.29 g/mol
Exact Mass883.07
IUPAC Name2,3,5-trichloro-6-(6,7,7,9,17,19,19,20-octamethyl-4,22-disulfo-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
SMILESCCC(=O)CSc1c(Cl)c(Cl)c(C(=O)O)c(C2=c3cc4c(c(S(=O)(=O)O)c3Oc3c2cc2c(c3S(=O)(=O)O)N(C)C(C)(C)C=C2C)=[N+](C)C(C)(C)C=C4C)c1Cl
InChIInChI=1S/C38H37Cl3N2O10S3/c1-10-18(44)15-54-33-27(40)24(25(36(45)46)26(39)28(33)41)23-21-11-19-16(2)13-37(4,5)42(8)29(19)34(55(47,48)49)31(21)53-32-22(23)12-20-17(3)14-38(6,7)43(9)30(20)35(32)56(50,51)52/h11-14H,10,15H2,1-9H3,(H2-,45,46,47,48,49,50,51,52)/p+1
InChIKeySYEPBNUYCIGLHG-UHFFFAOYSA-O
XLogP7.21
TPSA178.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.29
LogP ≤ 57.21
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 2,3,5-trichloro-6-(6,7,7,9,17,19,19,20-octamethyl-4,22-disulfo-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 2,3,5-trichloro-6-(6,7,7,9,17,19,19,20-octamethyl-4,22-disulfo-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 2,3,5-trichloro-6-(6,7,7,9,17,19,19,20-octamethyl-4,22-disulfo-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 166530478) is 2,3,5-trichloro-6-(6,7,7,9,17,19,19,20-octamethyl-4,22-disulfo-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 2,3,5-trichloro-6-(6,7,7,9,17,19,19,20-octamethyl-4,22-disulfo-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 2,3,5-trichloro-6-(6,7,7,9,17,19,19,20-octamethyl-4,22-disulfo-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 CCC(=O)CSc1c(Cl)c(Cl)c(C(=O)O)c(C2=c3cc4c(c(S(=O)(=O)O)c3Oc3c2cc2c(c3S(=O)(=O)O)N(C)C(C)(C)C=C2C)=[N+](C)C(C)(C)C=C4C)c1Cl.
What is the InChIKey of 2,3,5-trichloro-6-(6,7,7,9,17,19,19,20-octamethyl-4,22-disulfo-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 SYEPBNUYCIGLHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H37Cl3N2O10S3/c1-10-18(44)15-54-33-27(40)24(25(36(45)46)26(39)28(33)41)23-21-11-19-16(2)13-37(4,5)42(8)29(19)34(55(47,48)49)31(21)53-32-22(23)12-20-17(3)14-38(6,7)43(9)30(20)35(32)56(50,51)52/h11-14H,10,15H2,1-9H3,(H2-,45,46,47,48,49,50,51,52)/p+1.
What are the key properties of 2,3,5-trichloro-6-(6,7,7,9,17,19,19,20-octamethyl-4,22-disulfo-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?
2,3,5-trichloro-6-(6,7,7,9,17,19,19,20-octamethyl-4,22-disulfo-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 885.29 g/mol, XLogP of 7.21, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-6-(6,7,7,9,17,19,19,20-octamethyl-4,22-disulfo-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 166530478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).