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

C30H37N2O5S+ — CID 58350903

IUPAC4-[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
SMILESCC[N+]1=c2cc3c(cc2CC1)=Cc1cc2c(cc1C3(C)C)N(CCCC(=O)O)C(C)(C)C=C2CS(=O)(=O)O
InChIInChI=1S/C30H36N2O5S/c1-6-31-11-9-19-12-20-13-21-14-23-22(18-38(35,36)37)17-29(2,3)32(10-7-8-28(33)34)27(23)16-25(21)30(4,5)24(20)15-26(19)31/h12-17H,6-11,18H2,1-5H3,(H-,33,34,35,36,37)/p+1
InChIKeySNCYNYPSDSONPY-UHFFFAOYSA-O
MW537.70 g/mol
LogP2.96
Rot. Bonds7

About 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

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 (PubChem CID 58350903) has the molecular formula C30H37N2O5S+ and a molecular weight of 537.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID58350903
Molecular FormulaC30H37N2O5S+
Molecular Weight537.70 g/mol
Exact Mass537.24
IUPAC Name4-[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
SMILESCC[N+]1=c2cc3c(cc2CC1)=Cc1cc2c(cc1C3(C)C)N(CCCC(=O)O)C(C)(C)C=C2CS(=O)(=O)O
InChIInChI=1S/C30H36N2O5S/c1-6-31-11-9-19-12-20-13-21-14-23-22(18-38(35,36)37)17-29(2,3)32(10-7-8-28(33)34)27(23)16-25(21)30(4,5)24(20)15-26(19)31/h12-17H,6-11,18H2,1-5H3,(H-,33,34,35,36,37)/p+1
InChIKeySNCYNYPSDSONPY-UHFFFAOYSA-O
XLogP2.96
TPSA97.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.70
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 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 with MolForge

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Related Compounds

[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
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
(1-butyl-7-hydroxy-2,2-dimethylquinolin-4-yl)methanesulfonic acid
CID 58049203
sodium;[1-(4-ethoxy-4-oxobutyl)-7-methoxy-2,2-dimethylquinolin-4-yl]methanesulfonic acid;hydride
CID 173039296
[8,8-dimethyl-2-oxo-9-(6-oxoheptyl)-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid
CID 168800389
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
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
trisodium;4-[2-[3-[2-tert-butyl-8,8-dimethyl-6-(sulfomethyl)-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid
CID 175693119
6-[4-[6,8,8-trimethyl-2-oxo-9-(3-sulfopropyl)-3,4-dihydropyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]hexanoic acid
CID 46218985
6-[[2,2,4,7,7-pentamethyl-1-(3-sulfopropyl)-8H-chromeno[3,2-g]quinolin-9-ylidene]amino]hexanoic acid
CID 156871572
2-[1-ethyl-2,2,11,11-tetramethyl-4-(trioxidanylsulfanylmethyl)-9H-naphtho[3,2-g]quinolin-8-yl]-4-methylpent-2-ene-1-sulfonic acid
CID 123200503
4-[7-methoxy-2,2-dimethyl-4-(sulfomethyl)-3,4-dihydroquinolin-1-yl]butanoic acid
CID 58049194

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[N+]1=c2cc3c(cc2CC1)=Cc1cc2c(cc1C3(C)C)N(CCCC(=O)O)C(C)(C)C=C2CS(=O)(=O)O.
What is the InChIKey of 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?
The InChIKey is SNCYNYPSDSONPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H36N2O5S/c1-6-31-11-9-19-12-20-13-21-14-23-22(18-38(35,36)37)17-29(2,3)32(10-7-8-28(33)34)27(23)16-25(21)30(4,5)24(20)15-26(19)31/h12-17H,6-11,18H2,1-5H3,(H-,33,34,35,36,37)/p+1.
What are the key properties of 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?
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 has a molecular weight of 537.70 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58350903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).