2-[[20-(3-formyloxypropyl)-19,19-dimethyl-17-(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide

C32H36N3O12S3+ — CID 158586569

IUPAC2-[[20-(3-formyloxypropyl)-19,19-dimethyl-17-(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide
SMILESCC1(C)CC(CS(=O)(=O)O)c2cc3c(cc2N1CCCOC=O)Oc1cc2c(cc1=N3)CCC[N+]=2Cc1ccccc1S(=O)(=O)O.O=S(=O)=O
InChIInChI=1S/C32H35N3O9S2.O3S/c1-32(2)17-23(19-45(37,38)39)24-14-26-30(16-28(24)35(32)11-6-12-43-20-36)44-29-15-27-21(13-25(29)33-26)8-5-10-34(27)18-22-7-3-4-9-31(22)46(40,41)42;1-4(2)3/h3-4,7,9,13-16,20,23H,5-6,8,10-12,17-19H2,1-2H3,(H-,37,38,39,40,41,42);/p+1
InChIKeyHTXAVYLREROTNY-UHFFFAOYSA-O
MW750.85 g/mol
LogP2.15
Rot. Bonds10

About 2-[[20-(3-formyloxypropyl)-19,19-dimethyl-17-(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide

2-[[20-(3-formyloxypropyl)-19,19-dimethyl-17-(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide (PubChem CID 158586569) has the molecular formula C32H36N3O12S3+ and a molecular weight of 750.85 g/mol. Its IUPAC name is 2-[[20-(3-formyloxypropyl)-19,19-dimethyl-17-(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide.

Molecular Properties

Compound Name2-[[20-(3-formyloxypropyl)-19,19-dimethyl-17-(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide
PubChem CID158586569
Molecular FormulaC32H36N3O12S3+
Molecular Weight750.85 g/mol
Exact Mass750.15
IUPAC Name2-[[20-(3-formyloxypropyl)-19,19-dimethyl-17-(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide
SMILESCC1(C)CC(CS(=O)(=O)O)c2cc3c(cc2N1CCCOC=O)Oc1cc2c(cc1=N3)CCC[N+]=2Cc1ccccc1S(=O)(=O)O.O=S(=O)=O
InChIInChI=1S/C32H35N3O9S2.O3S/c1-32(2)17-23(19-45(37,38)39)24-14-26-30(16-28(24)35(32)11-6-12-43-20-36)44-29-15-27-21(13-25(29)33-26)8-5-10-34(27)18-22-7-3-4-9-31(22)46(40,41)42;1-4(2)3/h3-4,7,9,13-16,20,23H,5-6,8,10-12,17-19H2,1-2H3,(H-,37,38,39,40,41,42);/p+1
InChIKeyHTXAVYLREROTNY-UHFFFAOYSA-O
XLogP2.15
TPSA214.09 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.85
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[20-(3-formyloxypropyl)-19,19-dimethyl-17-(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide 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 2-[[20-(3-formyloxypropyl)-19,19-dimethyl-17-(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide?
The IUPAC name of 2-[[20-(3-formyloxypropyl)-19,19-dimethyl-17-(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide (CID 158586569) is 2-[[20-(3-formyloxypropyl)-19,19-dimethyl-17-(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide.
What is the SMILES notation for 2-[[20-(3-formyloxypropyl)-19,19-dimethyl-17-(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide?
The canonical SMILES for 2-[[20-(3-formyloxypropyl)-19,19-dimethyl-17-(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide is CC1(C)CC(CS(=O)(=O)O)c2cc3c(cc2N1CCCOC=O)Oc1cc2c(cc1=N3)CCC[N+]=2Cc1ccccc1S(=O)(=O)O.O=S(=O)=O.
What is the InChIKey of 2-[[20-(3-formyloxypropyl)-19,19-dimethyl-17-(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide?
The InChIKey is HTXAVYLREROTNY-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H35N3O9S2.O3S/c1-32(2)17-23(19-45(37,38)39)24-14-26-30(16-28(24)35(32)11-6-12-43-20-36)44-29-15-27-21(13-25(29)33-26)8-5-10-34(27)18-22-7-3-4-9-31(22)46(40,41)42;1-4(2)3/h3-4,7,9,13-16,20,23H,5-6,8,10-12,17-19H2,1-2H3,(H-,37,38,39,40,41,42);/p+1.
What are the key properties of 2-[[20-(3-formyloxypropyl)-19,19-dimethyl-17-(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide?
2-[[20-(3-formyloxypropyl)-19,19-dimethyl-17-(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide has a molecular weight of 750.85 g/mol, XLogP of 2.15, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[20-(3-formyloxypropyl)-19,19-dimethyl-17-(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide is sourced from PubChem (CID 158586569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).