trisodium;2-[(E,3Z)-3-[3,3-dimethyl-5-(oxidooxymethyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-carboxylate

C31H36N2Na3O10S2+ — CID 59100596

IUPACtrisodium;2-[(E,3Z)-3-[3,3-dimethyl-5-(oxidooxymethyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-carboxylate
SMILESCC1(C)C(/C=C/C=C2\N(CCCS(=O)(=O)O)c3ccc(CO[O-])cc3C2(C)C)=[N+](CCCS(=O)(=O)[O-])c2ccc(C(=O)[O-])cc21.[Na+].[Na+].[Na+]
InChIInChI=1S/C31H38N2O10S2.3Na/c1-30(2)23-18-21(20-43-36)10-12-25(23)32(14-6-16-44(37,38)39)27(30)8-5-9-28-31(3,4)24-19-22(29(34)35)11-13-26(24)33(28)15-7-17-45(40,41)42;;;/h5,8-13,18-19H,6-7,14-17,20H2,1-4H3,(H3-,34,35,36,37,38,39,40,41,42);;;/q;3*+1/p-2
InChIKeyWBHUYQGJMXLZJJ-UHFFFAOYSA-L
MW729.74 g/mol
LogP-7.32
Rot. Bonds13

About trisodium;2-[(E,3Z)-3-[3,3-dimethyl-5-(oxidooxymethyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-carboxylate

trisodium;2-[(E,3Z)-3-[3,3-dimethyl-5-(oxidooxymethyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-carboxylate (PubChem CID 59100596) has the molecular formula C31H36N2Na3O10S2+ and a molecular weight of 729.74 g/mol. Its IUPAC name is trisodium;2-[(E,3Z)-3-[3,3-dimethyl-5-(oxidooxymethyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-carboxylate.

Molecular Properties

Compound Nametrisodium;2-[(E,3Z)-3-[3,3-dimethyl-5-(oxidooxymethyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-carboxylate
PubChem CID59100596
Molecular FormulaC31H36N2Na3O10S2+
Molecular Weight729.74 g/mol
Exact Mass729.15
IUPAC Nametrisodium;2-[(E,3Z)-3-[3,3-dimethyl-5-(oxidooxymethyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-carboxylate
SMILESCC1(C)C(/C=C/C=C2\N(CCCS(=O)(=O)O)c3ccc(CO[O-])cc3C2(C)C)=[N+](CCCS(=O)(=O)[O-])c2ccc(C(=O)[O-])cc21.[Na+].[Na+].[Na+]
InChIInChI=1S/C31H38N2O10S2.3Na/c1-30(2)23-18-21(20-43-36)10-12-25(23)32(14-6-16-44(37,38)39)27(30)8-5-9-28-31(3,4)24-19-22(29(34)35)11-13-26(24)33(28)15-7-17-45(40,41)42;;;/h5,8-13,18-19H,6-7,14-17,20H2,1-4H3,(H3-,34,35,36,37,38,39,40,41,42);;;/q;3*+1/p-2
InChIKeyWBHUYQGJMXLZJJ-UHFFFAOYSA-L
XLogP-7.32
TPSA190.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.74
LogP ≤ 5-7.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(E,3E)-3-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-formyloxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
CID 140577262
potassium 3-[(2E)-5-hydroxy-2-[3-[5-hydroxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
CID 59104839
3-[(2E)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate
CID 160745859
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
2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
CID 102100705
(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
CID 75535089
sodium 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(methylcarbamoyl)indol-1-yl]butane-1-sulfonate
CID 161277742
4-[5-(carboxymethyl)-2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 123345800
4-[(2E)-5-(cyclopropanecarbonyl)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 59100390
3-[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
CID 171902143
2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 58195778
sodium 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(3-methylsulfanylpropylcarbamoyl)indol-1-yl]butane-1-sulfonate
CID 159116142

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[(E,3Z)-3-[3,3-dimethyl-5-(oxidooxymethyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-carboxylate?
The IUPAC name of trisodium;2-[(E,3Z)-3-[3,3-dimethyl-5-(oxidooxymethyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-carboxylate (CID 59100596) is trisodium;2-[(E,3Z)-3-[3,3-dimethyl-5-(oxidooxymethyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-carboxylate.
What is the SMILES notation for trisodium;2-[(E,3Z)-3-[3,3-dimethyl-5-(oxidooxymethyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-carboxylate?
The canonical SMILES for trisodium;2-[(E,3Z)-3-[3,3-dimethyl-5-(oxidooxymethyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-carboxylate is CC1(C)C(/C=C/C=C2\N(CCCS(=O)(=O)O)c3ccc(CO[O-])cc3C2(C)C)=[N+](CCCS(=O)(=O)[O-])c2ccc(C(=O)[O-])cc21.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[(E,3Z)-3-[3,3-dimethyl-5-(oxidooxymethyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-carboxylate?
The InChIKey is WBHUYQGJMXLZJJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H38N2O10S2.3Na/c1-30(2)23-18-21(20-43-36)10-12-25(23)32(14-6-16-44(37,38)39)27(30)8-5-9-28-31(3,4)24-19-22(29(34)35)11-13-26(24)33(28)15-7-17-45(40,41)42;;;/h5,8-13,18-19H,6-7,14-17,20H2,1-4H3,(H3-,34,35,36,37,38,39,40,41,42);;;/q;3*+1/p-2.
What are the key properties of trisodium;2-[(E,3Z)-3-[3,3-dimethyl-5-(oxidooxymethyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-carboxylate?
trisodium;2-[(E,3Z)-3-[3,3-dimethyl-5-(oxidooxymethyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-carboxylate has a molecular weight of 729.74 g/mol, XLogP of -7.32, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[(E,3Z)-3-[3,3-dimethyl-5-(oxidooxymethyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-carboxylate is sourced from PubChem (CID 59100596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).