sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate

C28H33N2NaO8S2 — CID 23586388

IUPACsodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate
SMILESCC1(CCCCCC(=O)O)C(/C=C/C=C/Nc2ccccc2)=[N+](CCCS(=O)(=O)[O-])c2ccc(SOO[O-])cc21.[Na+]
InChIInChI=1S/C28H34N2O8S2.Na/c1-28(17-8-3-6-14-27(31)32)24-21-23(39-38-37-33)15-16-25(24)30(19-10-20-40(34,35)36)26(28)13-7-9-18-29-22-11-4-2-5-12-22;/h2,4-5,7,9,11-13,15-16,18,21H,3,6,8,10,14,17,19-20H2,1H3,(H3,31,32,33,34,35,36);/q;+1/p-1
InChIKeyHJWLRVFXEVSPET-UHFFFAOYSA-M
MW612.70 g/mol
LogP1.43
Rot. Bonds17

About sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate

sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 23586388) has the molecular formula C28H33N2NaO8S2 and a molecular weight of 612.70 g/mol. Its IUPAC name is sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate
PubChem CID23586388
Molecular FormulaC28H33N2NaO8S2
Molecular Weight612.70 g/mol
Exact Mass612.16
IUPAC Namesodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate
SMILESCC1(CCCCCC(=O)O)C(/C=C/C=C/Nc2ccccc2)=[N+](CCCS(=O)(=O)[O-])c2ccc(SOO[O-])cc21.[Na+]
InChIInChI=1S/C28H34N2O8S2.Na/c1-28(17-8-3-6-14-27(31)32)24-21-23(39-38-37-33)15-16-25(24)30(19-10-20-40(34,35)36)26(28)13-7-9-18-29-22-11-4-2-5-12-22;/h2,4-5,7,9,11-13,15-16,18,21H,3,6,8,10,14,17,19-20H2,1H3,(H3,31,32,33,34,35,36);/q;+1/p-1
InChIKeyHJWLRVFXEVSPET-UHFFFAOYSA-M
XLogP1.43
TPSA151.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.70
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate with MolForge

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Related Compounds

1-(5-Carboxypentyl)-2,3,3-trimethyl-3H-indol-1-ium-5-sulfonate
CID 15460418
3H-Indolium, 1-(5-carboxypentyl)-2-[5-[1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1,3-pentadien-1-yl]-3,3-dimethyl-5-sulfo-, inner salt, potassium salt (1:1)
CID 15460419
(2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonate
CID 168278886
(2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 168281998
2-((1E,3E)-3-(1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
CID 91811029
2-(3-(1-(5-Carboxypentyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
CID 91827770
Sulfo-Cyanine 3 Carboxylic Acid
CID 126969904
C31H38N2O8S2
CID 176447594
6-(2,3,3-Trimethyl-5-sulfoindol-1-ium-1-yl)hexanoic acid
CID 13008016
CypHer5
CID 44140615
Cy7 dye
CID 44140616
6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(2,4,6-trifluorophenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 56969991

Frequently Asked Questions

What is the IUPAC name of sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate (CID 23586388) is sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate is CC1(CCCCCC(=O)O)C(/C=C/C=C/Nc2ccccc2)=[N+](CCCS(=O)(=O)[O-])c2ccc(SOO[O-])cc21.[Na+].
What is the InChIKey of sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is HJWLRVFXEVSPET-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H34N2O8S2.Na/c1-28(17-8-3-6-14-27(31)32)24-21-23(39-38-37-33)15-16-25(24)30(19-10-20-40(34,35)36)26(28)13-7-9-18-29-22-11-4-2-5-12-22;/h2,4-5,7,9,11-13,15-16,18,21H,3,6,8,10,14,17,19-20H2,1H3,(H3,31,32,33,34,35,36);/q;+1/p-1.
What are the key properties of sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate?
sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 612.70 g/mol, XLogP of 1.43, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 23586388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).