disodium;1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-(5-carboxypentyl)-2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate

C64H76N4Na2O16S4 — CID 160977977

IUPACdisodium;1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-(5-carboxypentyl)-2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
SMILESCCN1C(=CC=CC2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(SOO[O-])ccc21.CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(SOO[O-])ccc21.[Na+].[Na+]
InChIInChI=1S/C33H40N2O8S2.C31H38N2O8S2.2Na/c1-6-34-27-18-16-23(44-43-42-38)21-25(27)32(2,3)29(34)13-9-7-10-14-30-33(4,5)26-22-24(45(39,40)41)17-19-28(26)35(30)20-12-8-11-15-31(36)37;1-6-32-25-16-14-21(42-41-40-36)19-23(25)30(2,3)27(32)11-10-12-28-31(4,5)24-20-22(43(37,38)39)15-17-26(24)33(28)18-9-7-8-13-29(34)35;;/h7,9-10,13-14,16-19,21-22H,6,8,11-12,15,20H2,1-5H3,(H2-,36,37,38,39,40,41);10-12,14-17,19-20H,6-9,13,18H2,1-5H3,(H2-,34,35,36,37,38,39);;/q;;2*+1/p-2
InChIKeyATYACMVVZNNYLQ-UHFFFAOYSA-L
MW1331.57 g/mol
LogP4.76
Rot. Bonds27

About disodium;1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-(5-carboxypentyl)-2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate

disodium;1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-(5-carboxypentyl)-2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate (PubChem CID 160977977) has the molecular formula C64H76N4Na2O16S4 and a molecular weight of 1331.57 g/mol. Its IUPAC name is disodium;1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-(5-carboxypentyl)-2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate.

Molecular Properties

Compound Namedisodium;1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-(5-carboxypentyl)-2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
PubChem CID160977977
Molecular FormulaC64H76N4Na2O16S4
Molecular Weight1331.57 g/mol
Exact Mass1330.39
IUPAC Namedisodium;1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-(5-carboxypentyl)-2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
SMILESCCN1C(=CC=CC2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(SOO[O-])ccc21.CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(SOO[O-])ccc21.[Na+].[Na+]
InChIInChI=1S/C33H40N2O8S2.C31H38N2O8S2.2Na/c1-6-34-27-18-16-23(44-43-42-38)21-25(27)32(2,3)29(34)13-9-7-10-14-30-33(4,5)26-22-24(45(39,40)41)17-19-28(26)35(30)20-12-8-11-15-31(36)37;1-6-32-25-16-14-21(42-41-40-36)19-23(25)30(2,3)27(32)11-10-12-28-31(4,5)24-20-22(43(37,38)39)15-17-26(24)33(28)18-9-7-8-13-29(34)35;;/h7,9-10,13-14,16-19,21-22H,6,8,11-12,15,20H2,1-5H3,(H2-,36,37,38,39,40,41);10-12,14-17,19-20H,6-9,13,18H2,1-5H3,(H2-,34,35,36,37,38,39);;/q;;2*+1/p-2
InChIKeyATYACMVVZNNYLQ-UHFFFAOYSA-L
XLogP4.76
TPSA284.54 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001331.57
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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 disodium;1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-(5-carboxypentyl)-2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate with MolForge

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Related Compounds

(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 59408367
6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid
CID 59060427
(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 91811031
tripotassium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate
CID 59973264
dipotassium;(2Z)-1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
CID 59109255
1-ethyl-2-[3-[1-[6-[3-[3-[(4-hydrazinyl-4-oxobutyl)-methylamino]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
CID 76824203
6-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 59439515
6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hepta-1,3,5-trienyl]-1,1-dimethyl-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-3-yl]hexanoic acid
CID 72655920
2-[5-[1-(5-carboxypentyl)-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylperoxy]ethyl]-3-methyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylperoxy]ethyl]-3-methylindole-5-sulfonate;ethene;triethylazanium
CID 157157768
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
2-[5-[3,3-dimethyl-1-[6-oxo-6-(2-sulfoethylsulfanyl)hexyl]-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 172847997
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

Frequently Asked Questions

What is the IUPAC name of disodium;1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-(5-carboxypentyl)-2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate?
The IUPAC name of disodium;1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-(5-carboxypentyl)-2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate (CID 160977977) is disodium;1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-(5-carboxypentyl)-2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate.
What is the SMILES notation for disodium;1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-(5-carboxypentyl)-2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate?
The canonical SMILES for disodium;1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-(5-carboxypentyl)-2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate is CCN1C(=CC=CC2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(SOO[O-])ccc21.CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(SOO[O-])ccc21.[Na+].[Na+].
What is the InChIKey of disodium;1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-(5-carboxypentyl)-2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate?
The InChIKey is ATYACMVVZNNYLQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H40N2O8S2.C31H38N2O8S2.2Na/c1-6-34-27-18-16-23(44-43-42-38)21-25(27)32(2,3)29(34)13-9-7-10-14-30-33(4,5)26-22-24(45(39,40)41)17-19-28(26)35(30)20-12-8-11-15-31(36)37;1-6-32-25-16-14-21(42-41-40-36)19-23(25)30(2,3)27(32)11-10-12-28-31(4,5)24-20-22(43(37,38)39)15-17-26(24)33(28)18-9-7-8-13-29(34)35;;/h7,9-10,13-14,16-19,21-22H,6,8,11-12,15,20H2,1-5H3,(H2-,36,37,38,39,40,41);10-12,14-17,19-20H,6-9,13,18H2,1-5H3,(H2-,34,35,36,37,38,39);;/q;;2*+1/p-2.
What are the key properties of disodium;1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-(5-carboxypentyl)-2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate?
disodium;1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-(5-carboxypentyl)-2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate has a molecular weight of 1331.57 g/mol, XLogP of 4.76, 27 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-(5-carboxypentyl)-2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate is sourced from PubChem (CID 160977977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).