[6,20-diethyl-2,2,7,7,19,19-hexamethyl-17-(sulfomethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,17,20-nonaen-9-yl]methanesulfonic acid

C32H41N2O6S2+ — CID 88555180

IUPAC[6,20-diethyl-2,2,7,7,19,19-hexamethyl-17-(sulfomethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,17,20-nonaen-9-yl]methanesulfonic acid
SMILESCCN1c2cc3c(cc2C(CS(=O)(=O)O)=CC1(C)C)C=c1cc2c(cc1C3(C)C)=[N+](CC)C(C)(C)C=C2CS(=O)(=O)O
InChIInChI=1S/C32H40N2O6S2/c1-9-33-28-14-26-20(12-24(28)22(16-30(33,3)4)18-41(35,36)37)11-21-13-25-23(19-42(38,39)40)17-31(5,6)34(10-2)29(25)15-27(21)32(26,7)8/h11-17H,9-10,18-19H2,1-8H3,(H-,35,36,37,38,39,40)/p+1
InChIKeyLVRZAWCLYISKQQ-UHFFFAOYSA-O
MW613.82 g/mol
LogP3.62
Rot. Bonds6

About [6,20-diethyl-2,2,7,7,19,19-hexamethyl-17-(sulfomethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,17,20-nonaen-9-yl]methanesulfonic acid

[6,20-diethyl-2,2,7,7,19,19-hexamethyl-17-(sulfomethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,17,20-nonaen-9-yl]methanesulfonic acid (PubChem CID 88555180) has the molecular formula C32H41N2O6S2+ and a molecular weight of 613.82 g/mol. Its IUPAC name is [6,20-diethyl-2,2,7,7,19,19-hexamethyl-17-(sulfomethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,17,20-nonaen-9-yl]methanesulfonic acid.

Molecular Properties

Compound Name[6,20-diethyl-2,2,7,7,19,19-hexamethyl-17-(sulfomethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,17,20-nonaen-9-yl]methanesulfonic acid
PubChem CID88555180
Molecular FormulaC32H41N2O6S2+
Molecular Weight613.82 g/mol
Exact Mass613.24
IUPAC Name[6,20-diethyl-2,2,7,7,19,19-hexamethyl-17-(sulfomethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,17,20-nonaen-9-yl]methanesulfonic acid
SMILESCCN1c2cc3c(cc2C(CS(=O)(=O)O)=CC1(C)C)C=c1cc2c(cc1C3(C)C)=[N+](CC)C(C)(C)C=C2CS(=O)(=O)O
InChIInChI=1S/C32H40N2O6S2/c1-9-33-28-14-26-20(12-24(28)22(16-30(33,3)4)18-41(35,36)37)11-21-13-25-23(19-42(38,39)40)17-31(5,6)34(10-2)29(25)15-27(21)32(26,7)8/h11-17H,9-10,18-19H2,1-8H3,(H-,35,36,37,38,39,40)/p+1
InChIKeyLVRZAWCLYISKQQ-UHFFFAOYSA-O
XLogP3.62
TPSA114.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.82
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [6,20-diethyl-2,2,7,7,19,19-hexamethyl-17-(sulfomethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,17,20-nonaen-9-yl]methanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6,20-diethyl-2,2,7,7,19,19-hexamethyl-17-(sulfomethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,17,20-nonaen-9-yl]methanesulfonic acid?
The IUPAC name of [6,20-diethyl-2,2,7,7,19,19-hexamethyl-17-(sulfomethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,17,20-nonaen-9-yl]methanesulfonic acid (CID 88555180) is [6,20-diethyl-2,2,7,7,19,19-hexamethyl-17-(sulfomethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,17,20-nonaen-9-yl]methanesulfonic acid.
What is the SMILES notation for [6,20-diethyl-2,2,7,7,19,19-hexamethyl-17-(sulfomethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,17,20-nonaen-9-yl]methanesulfonic acid?
The canonical SMILES for [6,20-diethyl-2,2,7,7,19,19-hexamethyl-17-(sulfomethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,17,20-nonaen-9-yl]methanesulfonic acid is CCN1c2cc3c(cc2C(CS(=O)(=O)O)=CC1(C)C)C=c1cc2c(cc1C3(C)C)=[N+](CC)C(C)(C)C=C2CS(=O)(=O)O.
What is the InChIKey of [6,20-diethyl-2,2,7,7,19,19-hexamethyl-17-(sulfomethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,17,20-nonaen-9-yl]methanesulfonic acid?
The InChIKey is LVRZAWCLYISKQQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H40N2O6S2/c1-9-33-28-14-26-20(12-24(28)22(16-30(33,3)4)18-41(35,36)37)11-21-13-25-23(19-42(38,39)40)17-31(5,6)34(10-2)29(25)15-27(21)32(26,7)8/h11-17H,9-10,18-19H2,1-8H3,(H-,35,36,37,38,39,40)/p+1.
What are the key properties of [6,20-diethyl-2,2,7,7,19,19-hexamethyl-17-(sulfomethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,17,20-nonaen-9-yl]methanesulfonic acid?
[6,20-diethyl-2,2,7,7,19,19-hexamethyl-17-(sulfomethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,17,20-nonaen-9-yl]methanesulfonic acid has a molecular weight of 613.82 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6,20-diethyl-2,2,7,7,19,19-hexamethyl-17-(sulfomethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,17,20-nonaen-9-yl]methanesulfonic acid is sourced from PubChem (CID 88555180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).