2,3,5-trichloro-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-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]benzoic acid

C40H42Cl3N2O10S3+ — CID 170621466

IUPAC2,3,5-trichloro-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-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]benzoic acid
SMILESCN1c2cc3c(cc2C(CS(=O)(=O)O)=CC1(C)C)C(c1c(Cl)c(SCC(=O)C(C)(C)C)c(Cl)c(Cl)c1C(=O)O)=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2CS(=O)(=O)O
InChIInChI=1S/C40H41Cl3N2O10S3/c1-38(2,3)29(46)16-56-36-34(42)31(32(37(47)48)33(41)35(36)43)30-23-10-21-19(17-57(49,50)51)14-39(4,5)44(8)25(21)12-27(23)55-28-13-26-22(11-24(28)30)20(18-58(52,53)54)15-40(6,7)45(26)9/h10-15H,16-18H2,1-9H3,(H2-,47,48,49,50,51,52,53,54)/p+1
InChIKeyFEUBUCYKHSVSTM-UHFFFAOYSA-O
MW913.34 g/mol
LogP7.09
Rot. Bonds9

About 2,3,5-trichloro-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-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]benzoic acid

2,3,5-trichloro-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-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]benzoic acid (PubChem CID 170621466) has the molecular formula C40H42Cl3N2O10S3+ and a molecular weight of 913.34 g/mol. Its IUPAC name is 2,3,5-trichloro-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-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]benzoic acid.

Molecular Properties

Compound Name2,3,5-trichloro-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-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]benzoic acid
PubChem CID170621466
Molecular FormulaC40H42Cl3N2O10S3+
Molecular Weight913.34 g/mol
Exact Mass911.11
IUPAC Name2,3,5-trichloro-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-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]benzoic acid
SMILESCN1c2cc3c(cc2C(CS(=O)(=O)O)=CC1(C)C)C(c1c(Cl)c(SCC(=O)C(C)(C)C)c(Cl)c(Cl)c1C(=O)O)=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2CS(=O)(=O)O
InChIInChI=1S/C40H41Cl3N2O10S3/c1-38(2,3)29(46)16-56-36-34(42)31(32(37(47)48)33(41)35(36)43)30-23-10-21-19(17-57(49,50)51)14-39(4,5)44(8)25(21)12-27(23)55-28-13-26-22(11-24(28)30)20(18-58(52,53)54)15-40(6,7)45(26)9/h10-15H,16-18H2,1-9H3,(H2-,47,48,49,50,51,52,53,54)/p+1
InChIKeyFEUBUCYKHSVSTM-UHFFFAOYSA-O
XLogP7.09
TPSA178.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.34
LogP ≤ 57.09
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-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-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]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trichloro-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-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]benzoic acid?
The IUPAC name of 2,3,5-trichloro-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-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]benzoic acid (CID 170621466) is 2,3,5-trichloro-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-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]benzoic acid.
What is the SMILES notation for 2,3,5-trichloro-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-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]benzoic acid?
The canonical SMILES for 2,3,5-trichloro-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-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]benzoic acid is CN1c2cc3c(cc2C(CS(=O)(=O)O)=CC1(C)C)C(c1c(Cl)c(SCC(=O)C(C)(C)C)c(Cl)c(Cl)c1C(=O)O)=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2CS(=O)(=O)O.
What is the InChIKey of 2,3,5-trichloro-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-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]benzoic acid?
The InChIKey is FEUBUCYKHSVSTM-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H41Cl3N2O10S3/c1-38(2,3)29(46)16-56-36-34(42)31(32(37(47)48)33(41)35(36)43)30-23-10-21-19(17-57(49,50)51)14-39(4,5)44(8)25(21)12-27(23)55-28-13-26-22(11-24(28)30)20(18-58(52,53)54)15-40(6,7)45(26)9/h10-15H,16-18H2,1-9H3,(H2-,47,48,49,50,51,52,53,54)/p+1.
What are the key properties of 2,3,5-trichloro-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-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]benzoic acid?
2,3,5-trichloro-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-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]benzoic acid has a molecular weight of 913.34 g/mol, XLogP of 7.09, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-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]benzoic acid is sourced from PubChem (CID 170621466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).