trisodium;2-[2-[(1E,3E,5E,7E)-7-(1-ethyl-3,3-dimethyl-5-phosphonatoindol-2-ylidene)hepta-1,3,5-trienyl]-3,3,5-trimethylindol-1-ium-1-yl]ethanesulfonate

C32H36N2Na3O6PS — CID 58174627

IUPACtrisodium;2-[2-[(1E,3E,5E,7E)-7-(1-ethyl-3,3-dimethyl-5-phosphonatoindol-2-ylidene)hepta-1,3,5-trienyl]-3,3,5-trimethylindol-1-ium-1-yl]ethanesulfonate
SMILES[CH2-]CN1/C(=C/C=C/C=C/C=C/C2=[N+](CCS(=O)(=O)[O-])c3ccc(C)cc3C2(C)C)C(C)(C)c2cc(P(=O)([O-])[O-])ccc21.[Na+].[Na+].[Na+]
InChIInChI=1S/C32H39N2O6PS.3Na/c1-7-33-27-18-16-24(41(35,36)37)22-26(27)32(5,6)29(33)13-11-9-8-10-12-14-30-31(3,4)25-21-23(2)15-17-28(25)34(30)19-20-42(38,39)40;;;/h8-18,21-22H,1,7,19-20H2,2-6H3,(H2,35,36,37)(H,38,39,40);;;/q;3*+1/p-3
InChIKeyIJRFRUDWEOBPRW-UHFFFAOYSA-K
MW676.66 g/mol
LogP-5.35
Rot. Bonds9

About trisodium;2-[2-[(1E,3E,5E,7E)-7-(1-ethyl-3,3-dimethyl-5-phosphonatoindol-2-ylidene)hepta-1,3,5-trienyl]-3,3,5-trimethylindol-1-ium-1-yl]ethanesulfonate

trisodium;2-[2-[(1E,3E,5E,7E)-7-(1-ethyl-3,3-dimethyl-5-phosphonatoindol-2-ylidene)hepta-1,3,5-trienyl]-3,3,5-trimethylindol-1-ium-1-yl]ethanesulfonate (PubChem CID 58174627) has the molecular formula C32H36N2Na3O6PS and a molecular weight of 676.66 g/mol. Its IUPAC name is trisodium;2-[2-[(1E,3E,5E,7E)-7-(1-ethyl-3,3-dimethyl-5-phosphonatoindol-2-ylidene)hepta-1,3,5-trienyl]-3,3,5-trimethylindol-1-ium-1-yl]ethanesulfonate.

Molecular Properties

Compound Nametrisodium;2-[2-[(1E,3E,5E,7E)-7-(1-ethyl-3,3-dimethyl-5-phosphonatoindol-2-ylidene)hepta-1,3,5-trienyl]-3,3,5-trimethylindol-1-ium-1-yl]ethanesulfonate
PubChem CID58174627
Molecular FormulaC32H36N2Na3O6PS
Molecular Weight676.66 g/mol
Exact Mass676.17
IUPAC Nametrisodium;2-[2-[(1E,3E,5E,7E)-7-(1-ethyl-3,3-dimethyl-5-phosphonatoindol-2-ylidene)hepta-1,3,5-trienyl]-3,3,5-trimethylindol-1-ium-1-yl]ethanesulfonate
SMILES[CH2-]CN1/C(=C/C=C/C=C/C=C/C2=[N+](CCS(=O)(=O)[O-])c3ccc(C)cc3C2(C)C)C(C)(C)c2cc(P(=O)([O-])[O-])ccc21.[Na+].[Na+].[Na+]
InChIInChI=1S/C32H39N2O6PS.3Na/c1-7-33-27-18-16-24(41(35,36)37)22-26(27)32(5,6)29(33)13-11-9-8-10-12-14-30-31(3,4)25-21-23(2)15-17-28(25)34(30)19-20-42(38,39)40;;;/h8-18,21-22H,1,7,19-20H2,2-6H3,(H2,35,36,37)(H,38,39,40);;;/q;3*+1/p-3
InChIKeyIJRFRUDWEOBPRW-UHFFFAOYSA-K
XLogP-5.35
TPSA126.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.66
LogP ≤ 5-5.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-[(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
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
undecasodium;1-(4-carboxybutyl)-2-[7-[1-(4-carboxybutyl)-3,3,5-trimethylindol-2-ylidene]-4-methylhepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;3-[2-[7-[1-(2-carboxylatoethyl)-3,3-dimethyl-5-phosphonatoindol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propanoate;1-(carboxymethyl)-2-[7-[1-(carboxymethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonate;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-sulfonatoethyl)-5H-indol-1-ium-5-id-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate;sulfur trioxide
CID 158635878
2-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(2-sulfoethylsulfonyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindol-1-yl]ethanesulfonic acid
CID 20611960
6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid
CID 175117514
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
trisodium;2-[7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate
CID 73427367
1-(6,13-dioxopentadecyl)-2-[(1E,3E,5Z)-5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 167670631
3-[2-[5-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
CID 59088417
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-[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
1-butyl-3,3,5-trimethyl-2-[7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole
CID 123598650

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[2-[(1E,3E,5E,7E)-7-(1-ethyl-3,3-dimethyl-5-phosphonatoindol-2-ylidene)hepta-1,3,5-trienyl]-3,3,5-trimethylindol-1-ium-1-yl]ethanesulfonate?
The IUPAC name of trisodium;2-[2-[(1E,3E,5E,7E)-7-(1-ethyl-3,3-dimethyl-5-phosphonatoindol-2-ylidene)hepta-1,3,5-trienyl]-3,3,5-trimethylindol-1-ium-1-yl]ethanesulfonate (CID 58174627) is trisodium;2-[2-[(1E,3E,5E,7E)-7-(1-ethyl-3,3-dimethyl-5-phosphonatoindol-2-ylidene)hepta-1,3,5-trienyl]-3,3,5-trimethylindol-1-ium-1-yl]ethanesulfonate.
What is the SMILES notation for trisodium;2-[2-[(1E,3E,5E,7E)-7-(1-ethyl-3,3-dimethyl-5-phosphonatoindol-2-ylidene)hepta-1,3,5-trienyl]-3,3,5-trimethylindol-1-ium-1-yl]ethanesulfonate?
The canonical SMILES for trisodium;2-[2-[(1E,3E,5E,7E)-7-(1-ethyl-3,3-dimethyl-5-phosphonatoindol-2-ylidene)hepta-1,3,5-trienyl]-3,3,5-trimethylindol-1-ium-1-yl]ethanesulfonate is [CH2-]CN1/C(=C/C=C/C=C/C=C/C2=[N+](CCS(=O)(=O)[O-])c3ccc(C)cc3C2(C)C)C(C)(C)c2cc(P(=O)([O-])[O-])ccc21.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[2-[(1E,3E,5E,7E)-7-(1-ethyl-3,3-dimethyl-5-phosphonatoindol-2-ylidene)hepta-1,3,5-trienyl]-3,3,5-trimethylindol-1-ium-1-yl]ethanesulfonate?
The InChIKey is IJRFRUDWEOBPRW-UHFFFAOYSA-K. The full InChI is InChI=1S/C32H39N2O6PS.3Na/c1-7-33-27-18-16-24(41(35,36)37)22-26(27)32(5,6)29(33)13-11-9-8-10-12-14-30-31(3,4)25-21-23(2)15-17-28(25)34(30)19-20-42(38,39)40;;;/h8-18,21-22H,1,7,19-20H2,2-6H3,(H2,35,36,37)(H,38,39,40);;;/q;3*+1/p-3.
What are the key properties of trisodium;2-[2-[(1E,3E,5E,7E)-7-(1-ethyl-3,3-dimethyl-5-phosphonatoindol-2-ylidene)hepta-1,3,5-trienyl]-3,3,5-trimethylindol-1-ium-1-yl]ethanesulfonate?
trisodium;2-[2-[(1E,3E,5E,7E)-7-(1-ethyl-3,3-dimethyl-5-phosphonatoindol-2-ylidene)hepta-1,3,5-trienyl]-3,3,5-trimethylindol-1-ium-1-yl]ethanesulfonate has a molecular weight of 676.66 g/mol, XLogP of -5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[2-[(1E,3E,5E,7E)-7-(1-ethyl-3,3-dimethyl-5-phosphonatoindol-2-ylidene)hepta-1,3,5-trienyl]-3,3,5-trimethylindol-1-ium-1-yl]ethanesulfonate is sourced from PubChem (CID 58174627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).