4-[17-[(2,4-disulfophenyl)methyl]-8,8,13,13-tetramethyl-6-(sulfomethyl)-2,9-diaza-17-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,10,14,16,21-heptaen-9-yl]butanoic acid

C35H42N3O11S3+ — CID 138507892

IUPAC4-[17-[(2,4-disulfophenyl)methyl]-8,8,13,13-tetramethyl-6-(sulfomethyl)-2,9-diaza-17-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,10,14,16,21-heptaen-9-yl]butanoic acid
SMILESCC1(C)c2cc3c(cc2N=c2cc4c(cc21)=[N+](Cc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O)CCC4)C(CS(=O)(=O)O)CC(C)(C)N3CCCC(=O)O
InChIInChI=1S/C35H41N3O11S3/c1-34(2)18-23(20-50(41,42)43)25-15-29-27(17-31(25)38(34)12-6-8-33(39)40)35(3,4)26-16-30-21(13-28(26)36-29)7-5-11-37(30)19-22-9-10-24(51(44,45)46)14-32(22)52(47,48)49/h9-10,13-17,23H,5-8,11-12,18-20H2,1-4H3,(H3-,39,40,41,42,43,44,45,46,47,48,49)/p+1
InChIKeyFKDRGDPAVYDTKK-UHFFFAOYSA-O
MW776.93 g/mol
LogP3.23
Rot. Bonds10

About 4-[17-[(2,4-disulfophenyl)methyl]-8,8,13,13-tetramethyl-6-(sulfomethyl)-2,9-diaza-17-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,10,14,16,21-heptaen-9-yl]butanoic acid

4-[17-[(2,4-disulfophenyl)methyl]-8,8,13,13-tetramethyl-6-(sulfomethyl)-2,9-diaza-17-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,10,14,16,21-heptaen-9-yl]butanoic acid (PubChem CID 138507892) has the molecular formula C35H42N3O11S3+ and a molecular weight of 776.93 g/mol. Its IUPAC name is 4-[17-[(2,4-disulfophenyl)methyl]-8,8,13,13-tetramethyl-6-(sulfomethyl)-2,9-diaza-17-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,10,14,16,21-heptaen-9-yl]butanoic acid.

Molecular Properties

Compound Name4-[17-[(2,4-disulfophenyl)methyl]-8,8,13,13-tetramethyl-6-(sulfomethyl)-2,9-diaza-17-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,10,14,16,21-heptaen-9-yl]butanoic acid
PubChem CID138507892
Molecular FormulaC35H42N3O11S3+
Molecular Weight776.93 g/mol
Exact Mass776.20
IUPAC Name4-[17-[(2,4-disulfophenyl)methyl]-8,8,13,13-tetramethyl-6-(sulfomethyl)-2,9-diaza-17-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,10,14,16,21-heptaen-9-yl]butanoic acid
SMILESCC1(C)c2cc3c(cc2N=c2cc4c(cc21)=[N+](Cc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O)CCC4)C(CS(=O)(=O)O)CC(C)(C)N3CCCC(=O)O
InChIInChI=1S/C35H41N3O11S3/c1-34(2)18-23(20-50(41,42)43)25-15-29-27(17-31(25)38(34)12-6-8-33(39)40)35(3,4)26-16-30-21(13-28(26)36-29)7-5-11-37(30)19-22-9-10-24(51(44,45)46)14-32(22)52(47,48)49/h9-10,13-17,23H,5-8,11-12,18-20H2,1-4H3,(H3-,39,40,41,42,43,44,45,46,47,48,49)/p+1
InChIKeyFKDRGDPAVYDTKK-UHFFFAOYSA-O
XLogP3.23
TPSA219.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500776.93
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[17-[(2,4-disulfophenyl)methyl]-8,8,13,13-tetramethyl-6-(sulfomethyl)-2,9-diaza-17-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,10,14,16,21-heptaen-9-yl]butanoic acid with MolForge

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Related Compounds

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
3-[19,19-dimethyl-20-(4-oxopentyl)-17-(sulfonatomethyl)-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]propane-1-sulfonate
CID 58049229
4-[7-methoxy-2,2-dimethyl-4-(sulfomethyl)-3,4-dihydroquinolin-1-yl]butanoic acid
CID 58049194
[1-(4-ethoxy-4-oxobutyl)-2,2,7-trimethyl-3,4-dihydroquinolin-4-yl]methanesulfonic acid
CID 142983714
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
3-[7,7,19,19-tetramethyl-20-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-9,17-bis(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-6-yl]propane-1-sulfonate
CID 167313046
5-carboxypentyl-[7-[(2,4-disulfophenyl)methyl]-3,3-dimethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-ylidene]azanium
CID 138507876
6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methyl]-2-hydroxy-4-oxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 91403161
6-(2,3,3-trimethyl-5,7-disulfo-2H-benzo[g]indol-1-yl)hexanoic acid
CID 154313819
tetrasodium;(1-butyl-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-4-yl)methanesulfonate;[6-(3-carboxypropyl)-17-ethyl-20-(3-formyloxypropyl)-7,7,19,19-tetramethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonate;4-[7-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]butanoate
CID 160873335
4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoic acid
CID 153280605
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

Frequently Asked Questions

What is the IUPAC name of 4-[17-[(2,4-disulfophenyl)methyl]-8,8,13,13-tetramethyl-6-(sulfomethyl)-2,9-diaza-17-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,10,14,16,21-heptaen-9-yl]butanoic acid?
The IUPAC name of 4-[17-[(2,4-disulfophenyl)methyl]-8,8,13,13-tetramethyl-6-(sulfomethyl)-2,9-diaza-17-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,10,14,16,21-heptaen-9-yl]butanoic acid (CID 138507892) is 4-[17-[(2,4-disulfophenyl)methyl]-8,8,13,13-tetramethyl-6-(sulfomethyl)-2,9-diaza-17-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,10,14,16,21-heptaen-9-yl]butanoic acid.
What is the SMILES notation for 4-[17-[(2,4-disulfophenyl)methyl]-8,8,13,13-tetramethyl-6-(sulfomethyl)-2,9-diaza-17-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,10,14,16,21-heptaen-9-yl]butanoic acid?
The canonical SMILES for 4-[17-[(2,4-disulfophenyl)methyl]-8,8,13,13-tetramethyl-6-(sulfomethyl)-2,9-diaza-17-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,10,14,16,21-heptaen-9-yl]butanoic acid is CC1(C)c2cc3c(cc2N=c2cc4c(cc21)=[N+](Cc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O)CCC4)C(CS(=O)(=O)O)CC(C)(C)N3CCCC(=O)O.
What is the InChIKey of 4-[17-[(2,4-disulfophenyl)methyl]-8,8,13,13-tetramethyl-6-(sulfomethyl)-2,9-diaza-17-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,10,14,16,21-heptaen-9-yl]butanoic acid?
The InChIKey is FKDRGDPAVYDTKK-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H41N3O11S3/c1-34(2)18-23(20-50(41,42)43)25-15-29-27(17-31(25)38(34)12-6-8-33(39)40)35(3,4)26-16-30-21(13-28(26)36-29)7-5-11-37(30)19-22-9-10-24(51(44,45)46)14-32(22)52(47,48)49/h9-10,13-17,23H,5-8,11-12,18-20H2,1-4H3,(H3-,39,40,41,42,43,44,45,46,47,48,49)/p+1.
What are the key properties of 4-[17-[(2,4-disulfophenyl)methyl]-8,8,13,13-tetramethyl-6-(sulfomethyl)-2,9-diaza-17-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,10,14,16,21-heptaen-9-yl]butanoic acid?
4-[17-[(2,4-disulfophenyl)methyl]-8,8,13,13-tetramethyl-6-(sulfomethyl)-2,9-diaza-17-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,10,14,16,21-heptaen-9-yl]butanoic acid has a molecular weight of 776.93 g/mol, XLogP of 3.23, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[17-[(2,4-disulfophenyl)methyl]-8,8,13,13-tetramethyl-6-(sulfomethyl)-2,9-diaza-17-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,10,14,16,21-heptaen-9-yl]butanoic acid is sourced from PubChem (CID 138507892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).