carbon dioxide;sulfur trioxide;4-[[2,2,7,7-tetramethyl-20-propyl-9-(sulfomethyl)-13-[2,3,5,6-tetrafluoro-4-(2-sulfoethylsulfanyl)phenyl]-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,20-octaen-6-yl]methyl]benzenesulfonic acid

C44H45F4N2O14S5+ — CID 161221356

IUPACcarbon dioxide;sulfur trioxide;4-[[2,2,7,7-tetramethyl-20-propyl-9-(sulfomethyl)-13-[2,3,5,6-tetrafluoro-4-(2-sulfoethylsulfanyl)phenyl]-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,20-octaen-6-yl]methyl]benzenesulfonic acid
SMILESCCC[N+]1=c2cc3c(cc2CCC1)=C(c1c(F)c(F)c(SCCS(=O)(=O)O)c(F)c1F)c1cc2c(cc1C3(C)C)N(Cc1ccc(S(=O)(=O)O)cc1)C(C)(C)C=C2CS(=O)(=O)O.O=C=O.O=S(=O)=O
InChIInChI=1S/C43H44F4N2O9S4.CO2.O3S/c1-6-13-48-14-7-8-25-17-29-31(19-33(25)48)43(4,5)32-20-34-28(18-30(32)35(29)36-37(44)39(46)41(40(47)38(36)45)59-15-16-60(50,51)52)26(23-61(53,54)55)21-42(2,3)49(34)22-24-9-11-27(12-10-24)62(56,57)58;2-1-3;1-4(2)3/h9-12,17-21H,6-8,13-16,22-23H2,1-5H3,(H2-,50,51,52,53,54,55,56,57,58);;/p+1
InChIKeyUXOBCNXDBOCWAN-UHFFFAOYSA-O
MW1062.17 g/mol
LogP4.69
Rot. Bonds12

About carbon dioxide;sulfur trioxide;4-[[2,2,7,7-tetramethyl-20-propyl-9-(sulfomethyl)-13-[2,3,5,6-tetrafluoro-4-(2-sulfoethylsulfanyl)phenyl]-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,20-octaen-6-yl]methyl]benzenesulfonic acid

carbon dioxide;sulfur trioxide;4-[[2,2,7,7-tetramethyl-20-propyl-9-(sulfomethyl)-13-[2,3,5,6-tetrafluoro-4-(2-sulfoethylsulfanyl)phenyl]-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,20-octaen-6-yl]methyl]benzenesulfonic acid (PubChem CID 161221356) has the molecular formula C44H45F4N2O14S5+ and a molecular weight of 1062.17 g/mol. Its IUPAC name is carbon dioxide;sulfur trioxide;4-[[2,2,7,7-tetramethyl-20-propyl-9-(sulfomethyl)-13-[2,3,5,6-tetrafluoro-4-(2-sulfoethylsulfanyl)phenyl]-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,20-octaen-6-yl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Namecarbon dioxide;sulfur trioxide;4-[[2,2,7,7-tetramethyl-20-propyl-9-(sulfomethyl)-13-[2,3,5,6-tetrafluoro-4-(2-sulfoethylsulfanyl)phenyl]-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,20-octaen-6-yl]methyl]benzenesulfonic acid
PubChem CID161221356
Molecular FormulaC44H45F4N2O14S5+
Molecular Weight1062.17 g/mol
Exact Mass1061.14
IUPAC Namecarbon dioxide;sulfur trioxide;4-[[2,2,7,7-tetramethyl-20-propyl-9-(sulfomethyl)-13-[2,3,5,6-tetrafluoro-4-(2-sulfoethylsulfanyl)phenyl]-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,20-octaen-6-yl]methyl]benzenesulfonic acid
SMILESCCC[N+]1=c2cc3c(cc2CCC1)=C(c1c(F)c(F)c(SCCS(=O)(=O)O)c(F)c1F)c1cc2c(cc1C3(C)C)N(Cc1ccc(S(=O)(=O)O)cc1)C(C)(C)C=C2CS(=O)(=O)O.O=C=O.O=S(=O)=O
InChIInChI=1S/C43H44F4N2O9S4.CO2.O3S/c1-6-13-48-14-7-8-25-17-29-31(19-33(25)48)43(4,5)32-20-34-28(18-30(32)35(29)36-37(44)39(46)41(40(47)38(36)45)59-15-16-60(50,51)52)26(23-61(53,54)55)21-42(2,3)49(34)22-24-9-11-27(12-10-24)62(56,57)58;2-1-3;1-4(2)3/h9-12,17-21H,6-8,13-16,22-23H2,1-5H3,(H2-,50,51,52,53,54,55,56,57,58);;/p+1
InChIKeyUXOBCNXDBOCWAN-UHFFFAOYSA-O
XLogP4.69
TPSA254.71 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001062.17
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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 carbon dioxide;sulfur trioxide;4-[[2,2,7,7-tetramethyl-20-propyl-9-(sulfomethyl)-13-[2,3,5,6-tetrafluoro-4-(2-sulfoethylsulfanyl)phenyl]-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,20-octaen-6-yl]methyl]benzenesulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[9-(dimethylamino)-2,2,11,11-tetramethyl-4-(sulfomethyl)-1-[(4-sulfophenyl)methyl]naphtho[2,3-g]quinolin-1-ium-6-yl]-2,3,5,6-tetrafluorophenyl]sulfanylacetic acid
CID 153443715
3,6-dichloro-2-[6-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2,2,17,19,19,20-hexamethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21),17-octaen-13-yl]benzoic acid
CID 126576926
4-[6-ethyl-2,2,18,18-tetramethyl-16-(sulfomethyl)-19-aza-6-azoniapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),3,5,9,11,13,15(20),16-octaen-19-yl]butanoic acid
CID 58350903
4-[2,2,7,7,19,19-hexamethyl-13-[1-methyl-3-(4-sulfobutyl)imidazol-1-ium-2-yl]-20-(2-sulfoethyl)-9,17-bis(sulfomethyl)-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,8,10,12,14,16(21),17-nonaen-6-yl]butanoic acid
CID 146212603
[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
2-[20-(5-carboxypentyl)-2,2,6-trimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]-3,6-dichlorobenzoate
CID 118515780
2-[2,5-difluoro-4-prop-2-enoxycarbonyl-6-(2-sulfoethylsulfanyl)-3-(10,10,22,22-tetramethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl)phenyl]sulfanylethanesulfonate
CID 177413400
(1-butyl-7-hydroxy-2,2-dimethylquinolin-4-yl)methanesulfonic acid
CID 58049203
[13-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6,7,7,19,19,20-hexamethyl-17-(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-9-yl]methanesulfonate
CID 155920599
4-[[20-(3-formyloxypropyl)-2,2-dimethyl-20-aza-6-azonia-2-silapentacyclo[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 158507136
4-[methyl-[2,3,4,5-tetrafluoro-6-[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoyl]amino]butanoic acid
CID 170937065
[13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-22-sulfo-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;(2,5-dioxopyrrolidin-1-yl) acetate;methane
CID 161033801

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;sulfur trioxide;4-[[2,2,7,7-tetramethyl-20-propyl-9-(sulfomethyl)-13-[2,3,5,6-tetrafluoro-4-(2-sulfoethylsulfanyl)phenyl]-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,20-octaen-6-yl]methyl]benzenesulfonic acid?
The IUPAC name of carbon dioxide;sulfur trioxide;4-[[2,2,7,7-tetramethyl-20-propyl-9-(sulfomethyl)-13-[2,3,5,6-tetrafluoro-4-(2-sulfoethylsulfanyl)phenyl]-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,20-octaen-6-yl]methyl]benzenesulfonic acid (CID 161221356) is carbon dioxide;sulfur trioxide;4-[[2,2,7,7-tetramethyl-20-propyl-9-(sulfomethyl)-13-[2,3,5,6-tetrafluoro-4-(2-sulfoethylsulfanyl)phenyl]-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,20-octaen-6-yl]methyl]benzenesulfonic acid.
What is the SMILES notation for carbon dioxide;sulfur trioxide;4-[[2,2,7,7-tetramethyl-20-propyl-9-(sulfomethyl)-13-[2,3,5,6-tetrafluoro-4-(2-sulfoethylsulfanyl)phenyl]-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,20-octaen-6-yl]methyl]benzenesulfonic acid?
The canonical SMILES for carbon dioxide;sulfur trioxide;4-[[2,2,7,7-tetramethyl-20-propyl-9-(sulfomethyl)-13-[2,3,5,6-tetrafluoro-4-(2-sulfoethylsulfanyl)phenyl]-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,20-octaen-6-yl]methyl]benzenesulfonic acid is CCC[N+]1=c2cc3c(cc2CCC1)=C(c1c(F)c(F)c(SCCS(=O)(=O)O)c(F)c1F)c1cc2c(cc1C3(C)C)N(Cc1ccc(S(=O)(=O)O)cc1)C(C)(C)C=C2CS(=O)(=O)O.O=C=O.O=S(=O)=O.
What is the InChIKey of carbon dioxide;sulfur trioxide;4-[[2,2,7,7-tetramethyl-20-propyl-9-(sulfomethyl)-13-[2,3,5,6-tetrafluoro-4-(2-sulfoethylsulfanyl)phenyl]-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,20-octaen-6-yl]methyl]benzenesulfonic acid?
The InChIKey is UXOBCNXDBOCWAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H44F4N2O9S4.CO2.O3S/c1-6-13-48-14-7-8-25-17-29-31(19-33(25)48)43(4,5)32-20-34-28(18-30(32)35(29)36-37(44)39(46)41(40(47)38(36)45)59-15-16-60(50,51)52)26(23-61(53,54)55)21-42(2,3)49(34)22-24-9-11-27(12-10-24)62(56,57)58;2-1-3;1-4(2)3/h9-12,17-21H,6-8,13-16,22-23H2,1-5H3,(H2-,50,51,52,53,54,55,56,57,58);;/p+1.
What are the key properties of carbon dioxide;sulfur trioxide;4-[[2,2,7,7-tetramethyl-20-propyl-9-(sulfomethyl)-13-[2,3,5,6-tetrafluoro-4-(2-sulfoethylsulfanyl)phenyl]-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,20-octaen-6-yl]methyl]benzenesulfonic acid?
carbon dioxide;sulfur trioxide;4-[[2,2,7,7-tetramethyl-20-propyl-9-(sulfomethyl)-13-[2,3,5,6-tetrafluoro-4-(2-sulfoethylsulfanyl)phenyl]-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,20-octaen-6-yl]methyl]benzenesulfonic acid has a molecular weight of 1062.17 g/mol, XLogP of 4.69, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;sulfur trioxide;4-[[2,2,7,7-tetramethyl-20-propyl-9-(sulfomethyl)-13-[2,3,5,6-tetrafluoro-4-(2-sulfoethylsulfanyl)phenyl]-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,20-octaen-6-yl]methyl]benzenesulfonic acid is sourced from PubChem (CID 161221356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).