2-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfamoyl-1-(2-sulfoethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]ethanesulfonic acid;N-ethyl-N-propan-2-ylpropan-2-amine

C37H56N5O10S4+ — CID 16730537

IUPAC2-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfamoyl-1-(2-sulfoethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]ethanesulfonic acid;N-ethyl-N-propan-2-ylpropan-2-amine
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CCS(=O)(=O)O)c3ccc(S(N)(=O)=O)cc3C2(C)C)=[N+](CCS(=O)(=O)O)c2ccc(S(N)(=O)=O)cc21.CCN(C(C)C)C(C)C
InChIInChI=1S/C29H36N4O10S4.C8H19N/c1-28(2)22-18-20(46(30,40)41)10-12-24(22)32(14-16-44(34,35)36)26(28)8-6-5-7-9-27-29(3,4)23-19-21(47(31,42)43)11-13-25(23)33(27)15-17-45(37,38)39;1-6-9(7(2)3)8(4)5/h5-13,18-19H,14-17H2,1-4H3,(H5-,30,31,34,35,36,37,38,39,40,41,42,43);7-8H,6H2,1-5H3/p+1
InChIKeyGMRJGKPGVWONPE-UHFFFAOYSA-O
MW859.15 g/mol
LogP4.05
Rot. Bonds14

About 2-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfamoyl-1-(2-sulfoethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]ethanesulfonic acid;N-ethyl-N-propan-2-ylpropan-2-amine

2-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfamoyl-1-(2-sulfoethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]ethanesulfonic acid;N-ethyl-N-propan-2-ylpropan-2-amine (PubChem CID 16730537) has the molecular formula C37H56N5O10S4+ and a molecular weight of 859.15 g/mol. Its IUPAC name is 2-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfamoyl-1-(2-sulfoethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]ethanesulfonic acid;N-ethyl-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name2-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfamoyl-1-(2-sulfoethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]ethanesulfonic acid;N-ethyl-N-propan-2-ylpropan-2-amine
PubChem CID16730537
Molecular FormulaC37H56N5O10S4+
Molecular Weight859.15 g/mol
Exact Mass858.29
IUPAC Name2-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfamoyl-1-(2-sulfoethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]ethanesulfonic acid;N-ethyl-N-propan-2-ylpropan-2-amine
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CCS(=O)(=O)O)c3ccc(S(N)(=O)=O)cc3C2(C)C)=[N+](CCS(=O)(=O)O)c2ccc(S(N)(=O)=O)cc21.CCN(C(C)C)C(C)C
InChIInChI=1S/C29H36N4O10S4.C8H19N/c1-28(2)22-18-20(46(30,40)41)10-12-24(22)32(14-16-44(34,35)36)26(28)8-6-5-7-9-27-29(3,4)23-19-21(47(31,42)43)11-13-25(23)33(27)15-17-45(37,38)39;1-6-9(7(2)3)8(4)5/h5-13,18-19H,14-17H2,1-4H3,(H5-,30,31,34,35,36,37,38,39,40,41,42,43);7-8H,6H2,1-5H3/p+1
InChIKeyGMRJGKPGVWONPE-UHFFFAOYSA-O
XLogP4.05
TPSA238.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500859.15
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfamoyl-1-(2-sulfoethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]ethanesulfonic acid;N-ethyl-N-propan-2-ylpropan-2-amine with MolForge

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Related Compounds

3-[2-[5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]propanoic acid
CID 73314031
(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(7-methyl-6-oxooctyl)indole-5-sulfonic acid
CID 170645685
potassium 4-[(2E)-5-chloro-2-[(2E,4E,6E)-7-[5-chloro-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 156685332
4-[2-[(1E,3E,5E)-5-[1-(2-carboxyethyl)-3,3-dimethyl-5-sulfamoylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate
CID 16730618
(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 89286843
(2Z)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]indole-5-sulfonic acid
CID 167996518
12-[[2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carbonyl]amino]dodecanoic acid
CID 90988838
1-(5-carboxypentyl)-2-[(1E,3E,5Z)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 137239707
9-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-6-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]prop-1-enyl]nona-6,8-dienoic acid
CID 91051718
1-[2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-yl]sulfonylpiperidine-4-carboxylic acid
CID 73303219
(2E)-1-(3-acetylsulfanylpropyl)-2-[(2E,4E)-5-[1-(3-acetylsulfanylpropyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 10147246
disodium;(2E)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(2-sulfonatoethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate
CID 140513808

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfamoyl-1-(2-sulfoethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]ethanesulfonic acid;N-ethyl-N-propan-2-ylpropan-2-amine?
The IUPAC name of 2-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfamoyl-1-(2-sulfoethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]ethanesulfonic acid;N-ethyl-N-propan-2-ylpropan-2-amine (CID 16730537) is 2-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfamoyl-1-(2-sulfoethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]ethanesulfonic acid;N-ethyl-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for 2-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfamoyl-1-(2-sulfoethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]ethanesulfonic acid;N-ethyl-N-propan-2-ylpropan-2-amine?
The canonical SMILES for 2-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfamoyl-1-(2-sulfoethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]ethanesulfonic acid;N-ethyl-N-propan-2-ylpropan-2-amine is CC1(C)C(/C=C/C=C/C=C2/N(CCS(=O)(=O)O)c3ccc(S(N)(=O)=O)cc3C2(C)C)=[N+](CCS(=O)(=O)O)c2ccc(S(N)(=O)=O)cc21.CCN(C(C)C)C(C)C.
What is the InChIKey of 2-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfamoyl-1-(2-sulfoethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]ethanesulfonic acid;N-ethyl-N-propan-2-ylpropan-2-amine?
The InChIKey is GMRJGKPGVWONPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H36N4O10S4.C8H19N/c1-28(2)22-18-20(46(30,40)41)10-12-24(22)32(14-16-44(34,35)36)26(28)8-6-5-7-9-27-29(3,4)23-19-21(47(31,42)43)11-13-25(23)33(27)15-17-45(37,38)39;1-6-9(7(2)3)8(4)5/h5-13,18-19H,14-17H2,1-4H3,(H5-,30,31,34,35,36,37,38,39,40,41,42,43);7-8H,6H2,1-5H3/p+1.
What are the key properties of 2-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfamoyl-1-(2-sulfoethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]ethanesulfonic acid;N-ethyl-N-propan-2-ylpropan-2-amine?
2-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfamoyl-1-(2-sulfoethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]ethanesulfonic acid;N-ethyl-N-propan-2-ylpropan-2-amine has a molecular weight of 859.15 g/mol, XLogP of 4.05, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfamoyl-1-(2-sulfoethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]ethanesulfonic acid;N-ethyl-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 16730537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).