2,3,5-trichloro-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-[6,7,7,17,19,19,20-heptamethyl-9-(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

C40H42Cl3N2O7S2+ — CID 162461250

IUPAC2,3,5-trichloro-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-[6,7,7,17,19,19,20-heptamethyl-9-(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
SMILESCC1=CC(C)(C)N(C)c2cc3c(cc21)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/C40H41Cl3N2O7S2/c1-19-15-39(5,6)44(9)25-13-27-23(11-21(19)25)30(31-32(37(47)48)33(41)35(43)36(34(31)42)53-17-29(46)38(2,3)4)24-12-22-20(18-54(49,50)51)16-40(7,8)45(10)26(22)14-28(24)52-27/h11-16H,17-18H2,1-10H3,(H-,47,48,49,50,51)/p+1
InChIKeyFFYLPUSBDODFKD-UHFFFAOYSA-O
MW833.28 g/mol
LogP8.22
Rot. Bonds7

About 2,3,5-trichloro-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-[6,7,7,17,19,19,20-heptamethyl-9-(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-[6,7,7,17,19,19,20-heptamethyl-9-(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 162461250) has the molecular formula C40H42Cl3N2O7S2+ and a molecular weight of 833.28 g/mol. Its IUPAC name is 2,3,5-trichloro-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-[6,7,7,17,19,19,20-heptamethyl-9-(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-[6,7,7,17,19,19,20-heptamethyl-9-(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 CID162461250
Molecular FormulaC40H42Cl3N2O7S2+
Molecular Weight833.28 g/mol
Exact Mass831.15
IUPAC Name2,3,5-trichloro-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-[6,7,7,17,19,19,20-heptamethyl-9-(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
SMILESCC1=CC(C)(C)N(C)c2cc3c(cc21)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/C40H41Cl3N2O7S2/c1-19-15-39(5,6)44(9)25-13-27-23(11-21(19)25)30(31-32(37(47)48)33(41)35(43)36(34(31)42)53-17-29(46)38(2,3)4)24-12-22-20(18-54(49,50)51)16-40(7,8)45(10)26(22)14-28(24)52-27/h11-16H,17-18H2,1-10H3,(H-,47,48,49,50,51)/p+1
InChIKeyFFYLPUSBDODFKD-UHFFFAOYSA-O
XLogP8.22
TPSA124.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.28
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[6,7,7,17,19,19,20-heptamethyl-9-(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-[6,7,7,17,19,19,20-heptamethyl-9-(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-[6,7,7,17,19,19,20-heptamethyl-9-(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 162461250) is 2,3,5-trichloro-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-[6,7,7,17,19,19,20-heptamethyl-9-(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-[6,7,7,17,19,19,20-heptamethyl-9-(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-[6,7,7,17,19,19,20-heptamethyl-9-(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 CC1=CC(C)(C)N(C)c2cc3c(cc21)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-[6,7,7,17,19,19,20-heptamethyl-9-(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 FFYLPUSBDODFKD-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H41Cl3N2O7S2/c1-19-15-39(5,6)44(9)25-13-27-23(11-21(19)25)30(31-32(37(47)48)33(41)35(43)36(34(31)42)53-17-29(46)38(2,3)4)24-12-22-20(18-54(49,50)51)16-40(7,8)45(10)26(22)14-28(24)52-27/h11-16H,17-18H2,1-10H3,(H-,47,48,49,50,51)/p+1.
What are the key properties of 2,3,5-trichloro-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-[6,7,7,17,19,19,20-heptamethyl-9-(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-[6,7,7,17,19,19,20-heptamethyl-9-(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 833.28 g/mol, XLogP of 8.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-[6,7,7,17,19,19,20-heptamethyl-9-(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 162461250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).