4-[1-ethyl-2-[3-[2-[1-ethyl-3,3-dimethyl-5-(4-sulfophenyl)indol-1-ium-2-yl]ethenyl]-6-hydroxyhex-2-enylidene]-3,3-dimethylindol-5-yl]benzenesulfonate

C44H48N2O7S2 — CID 171129631

IUPAC4-[1-ethyl-2-[3-[2-[1-ethyl-3,3-dimethyl-5-(4-sulfophenyl)indol-1-ium-2-yl]ethenyl]-6-hydroxyhex-2-enylidene]-3,3-dimethylindol-5-yl]benzenesulfonate
SMILESCCN1C(=CC=C(C=CC2=[N+](CC)c3ccc(-c4ccc(S(=O)(=O)O)cc4)cc3C2(C)C)CCCO)C(C)(C)c2cc(-c3ccc(S(=O)(=O)[O-])cc3)ccc21
InChIInChI=1S/C44H48N2O7S2/c1-7-45-39-23-17-33(31-13-19-35(20-14-31)54(48,49)50)28-37(39)43(3,4)41(45)25-11-30(10-9-27-47)12-26-42-44(5,6)38-29-34(18-24-40(38)46(42)8-2)32-15-21-36(22-16-32)55(51,52)53/h11-26,28-29,47H,7-10,27H2,1-6H3,(H-,48,49,50,51,52,53)
InChIKeyRXJRGCYNMVXGAU-UHFFFAOYSA-N
MW781.01 g/mol
LogP8.52
Rot. Bonds12

About 4-[1-ethyl-2-[3-[2-[1-ethyl-3,3-dimethyl-5-(4-sulfophenyl)indol-1-ium-2-yl]ethenyl]-6-hydroxyhex-2-enylidene]-3,3-dimethylindol-5-yl]benzenesulfonate

4-[1-ethyl-2-[3-[2-[1-ethyl-3,3-dimethyl-5-(4-sulfophenyl)indol-1-ium-2-yl]ethenyl]-6-hydroxyhex-2-enylidene]-3,3-dimethylindol-5-yl]benzenesulfonate (PubChem CID 171129631) has the molecular formula C44H48N2O7S2 and a molecular weight of 781.01 g/mol. Its IUPAC name is 4-[1-ethyl-2-[3-[2-[1-ethyl-3,3-dimethyl-5-(4-sulfophenyl)indol-1-ium-2-yl]ethenyl]-6-hydroxyhex-2-enylidene]-3,3-dimethylindol-5-yl]benzenesulfonate.

Molecular Properties

Compound Name4-[1-ethyl-2-[3-[2-[1-ethyl-3,3-dimethyl-5-(4-sulfophenyl)indol-1-ium-2-yl]ethenyl]-6-hydroxyhex-2-enylidene]-3,3-dimethylindol-5-yl]benzenesulfonate
PubChem CID171129631
Molecular FormulaC44H48N2O7S2
Molecular Weight781.01 g/mol
Exact Mass780.29
IUPAC Name4-[1-ethyl-2-[3-[2-[1-ethyl-3,3-dimethyl-5-(4-sulfophenyl)indol-1-ium-2-yl]ethenyl]-6-hydroxyhex-2-enylidene]-3,3-dimethylindol-5-yl]benzenesulfonate
SMILESCCN1C(=CC=C(C=CC2=[N+](CC)c3ccc(-c4ccc(S(=O)(=O)O)cc4)cc3C2(C)C)CCCO)C(C)(C)c2cc(-c3ccc(S(=O)(=O)[O-])cc3)ccc21
InChIInChI=1S/C44H48N2O7S2/c1-7-45-39-23-17-33(31-13-19-35(20-14-31)54(48,49)50)28-37(39)43(3,4)41(45)25-11-30(10-9-27-47)12-26-42-44(5,6)38-29-34(18-24-40(38)46(42)8-2)32-15-21-36(22-16-32)55(51,52)53/h11-26,28-29,47H,7-10,27H2,1-6H3,(H-,48,49,50,51,52,53)
InChIKeyRXJRGCYNMVXGAU-UHFFFAOYSA-N
XLogP8.52
TPSA138.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.01
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-[1-ethyl-2-[3-[2-[1-ethyl-3,3-dimethyl-5-(4-sulfophenyl)indol-1-ium-2-yl]ethenyl]-6-hydroxyhex-2-enylidene]-3,3-dimethylindol-5-yl]benzenesulfonate with MolForge

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Related Compounds

potassium 1-ethyl-2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 101190951
1-ethyl-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 137213553
4-[[4-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hex-4-enoyl]amino]benzoic acid
CID 76810355
(2E)-3-ethyl-2-[(E)-3-[(E)-2-(3-ethyl-1,1-dimethyl-7-sulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]-6-hydroxyhex-2-enylidene]-1,1-dimethylbenzo[e]indole-7-sulfonate;3-ethylpentane
CID 66523815
(2E)-2-[(2Z,4E)-3-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]-5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 10212575
(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
(E,6E)-4-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethylindol-2-ylidene)hex-4-en-1-amine
CID 122534708
2-[(1E,3E,5E)-5-[5-(2-carboxyethyl)-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate
CID 25120199
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
2-[5-[3,3-dimethyl-1-(5-methylhexyl)-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 173381676
1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 142716239
2-[3-bromo-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 90752247

Frequently Asked Questions

What is the IUPAC name of 4-[1-ethyl-2-[3-[2-[1-ethyl-3,3-dimethyl-5-(4-sulfophenyl)indol-1-ium-2-yl]ethenyl]-6-hydroxyhex-2-enylidene]-3,3-dimethylindol-5-yl]benzenesulfonate?
The IUPAC name of 4-[1-ethyl-2-[3-[2-[1-ethyl-3,3-dimethyl-5-(4-sulfophenyl)indol-1-ium-2-yl]ethenyl]-6-hydroxyhex-2-enylidene]-3,3-dimethylindol-5-yl]benzenesulfonate (CID 171129631) is 4-[1-ethyl-2-[3-[2-[1-ethyl-3,3-dimethyl-5-(4-sulfophenyl)indol-1-ium-2-yl]ethenyl]-6-hydroxyhex-2-enylidene]-3,3-dimethylindol-5-yl]benzenesulfonate.
What is the SMILES notation for 4-[1-ethyl-2-[3-[2-[1-ethyl-3,3-dimethyl-5-(4-sulfophenyl)indol-1-ium-2-yl]ethenyl]-6-hydroxyhex-2-enylidene]-3,3-dimethylindol-5-yl]benzenesulfonate?
The canonical SMILES for 4-[1-ethyl-2-[3-[2-[1-ethyl-3,3-dimethyl-5-(4-sulfophenyl)indol-1-ium-2-yl]ethenyl]-6-hydroxyhex-2-enylidene]-3,3-dimethylindol-5-yl]benzenesulfonate is CCN1C(=CC=C(C=CC2=[N+](CC)c3ccc(-c4ccc(S(=O)(=O)O)cc4)cc3C2(C)C)CCCO)C(C)(C)c2cc(-c3ccc(S(=O)(=O)[O-])cc3)ccc21.
What is the InChIKey of 4-[1-ethyl-2-[3-[2-[1-ethyl-3,3-dimethyl-5-(4-sulfophenyl)indol-1-ium-2-yl]ethenyl]-6-hydroxyhex-2-enylidene]-3,3-dimethylindol-5-yl]benzenesulfonate?
The InChIKey is RXJRGCYNMVXGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N2O7S2/c1-7-45-39-23-17-33(31-13-19-35(20-14-31)54(48,49)50)28-37(39)43(3,4)41(45)25-11-30(10-9-27-47)12-26-42-44(5,6)38-29-34(18-24-40(38)46(42)8-2)32-15-21-36(22-16-32)55(51,52)53/h11-26,28-29,47H,7-10,27H2,1-6H3,(H-,48,49,50,51,52,53).
What are the key properties of 4-[1-ethyl-2-[3-[2-[1-ethyl-3,3-dimethyl-5-(4-sulfophenyl)indol-1-ium-2-yl]ethenyl]-6-hydroxyhex-2-enylidene]-3,3-dimethylindol-5-yl]benzenesulfonate?
4-[1-ethyl-2-[3-[2-[1-ethyl-3,3-dimethyl-5-(4-sulfophenyl)indol-1-ium-2-yl]ethenyl]-6-hydroxyhex-2-enylidene]-3,3-dimethylindol-5-yl]benzenesulfonate has a molecular weight of 781.01 g/mol, XLogP of 8.52, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-ethyl-2-[3-[2-[1-ethyl-3,3-dimethyl-5-(4-sulfophenyl)indol-1-ium-2-yl]ethenyl]-6-hydroxyhex-2-enylidene]-3,3-dimethylindol-5-yl]benzenesulfonate is sourced from PubChem (CID 171129631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).