2-[[3-[(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1-[6-(6-hydroxyhexylamino)-6-oxohexyl]-3,3-dimethylindol-1-ium-5-sulfonate

C40H51N3O10S2 — CID 172678487

IUPAC2-[[3-[(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1-[6-(6-hydroxyhexylamino)-6-oxohexyl]-3,3-dimethylindol-1-ium-5-sulfonate
SMILESCCN1C(=CC2=C(O)C(=CC3=[N+](CCCCCC(=O)NCCCCCCO)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)C2=O)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C40H51N3O10S2/c1-6-42-32-17-15-26(54(48,49)50)22-30(32)39(2,3)34(42)24-28-37(46)29(38(28)47)25-35-40(4,5)31-23-27(55(51,52)53)16-18-33(31)43(35)20-12-9-10-14-36(45)41-19-11-7-8-13-21-44/h15-18,22-25,44H,6-14,19-21H2,1-5H3,(H3-,41,45,46,47,48,49,50,51,52,53)
InChIKeyABIRIPNOTKCRQG-UHFFFAOYSA-N
MW797.99 g/mol
LogP5.47
Rot. Bonds17

About 2-[[3-[(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1-[6-(6-hydroxyhexylamino)-6-oxohexyl]-3,3-dimethylindol-1-ium-5-sulfonate

2-[[3-[(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1-[6-(6-hydroxyhexylamino)-6-oxohexyl]-3,3-dimethylindol-1-ium-5-sulfonate (PubChem CID 172678487) has the molecular formula C40H51N3O10S2 and a molecular weight of 797.99 g/mol. Its IUPAC name is 2-[[3-[(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1-[6-(6-hydroxyhexylamino)-6-oxohexyl]-3,3-dimethylindol-1-ium-5-sulfonate.

Molecular Properties

Compound Name2-[[3-[(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1-[6-(6-hydroxyhexylamino)-6-oxohexyl]-3,3-dimethylindol-1-ium-5-sulfonate
PubChem CID172678487
Molecular FormulaC40H51N3O10S2
Molecular Weight797.99 g/mol
Exact Mass797.30
IUPAC Name2-[[3-[(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1-[6-(6-hydroxyhexylamino)-6-oxohexyl]-3,3-dimethylindol-1-ium-5-sulfonate
SMILESCCN1C(=CC2=C(O)C(=CC3=[N+](CCCCCC(=O)NCCCCCCO)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)C2=O)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C40H51N3O10S2/c1-6-42-32-17-15-26(54(48,49)50)22-30(32)39(2,3)34(42)24-28-37(46)29(38(28)47)25-35-40(4,5)31-23-27(55(51,52)53)16-18-33(31)43(35)20-12-9-10-14-36(45)41-19-11-7-8-13-21-44/h15-18,22-25,44H,6-14,19-21H2,1-5H3,(H3-,41,45,46,47,48,49,50,51,52,53)
InChIKeyABIRIPNOTKCRQG-UHFFFAOYSA-N
XLogP5.47
TPSA204.45 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.99
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[3-[(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1-[6-(6-hydroxyhexylamino)-6-oxohexyl]-3,3-dimethylindol-1-ium-5-sulfonate with MolForge

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Related Compounds

6-[(2Z)-2-[[(3E)-3-[[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 13008127
2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-1-[6-[2-(4-hydroxyphenyl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 146018932
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
1-[(4-carboxyphenyl)methyl]-2-[(Z)-[3-[(Z)-[1-[(4-carboxyphenyl)methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 177384292
2-[3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 164886380
2-[(E)-3-[3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 163285716
2-[3-[1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 100912272
3-[2-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethyldisulfanyl]propanoic acid
CID 76600485
(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
(2E)-2-[(E)-3-[1-[6-[3-(2,5-dioxopyrrol-1-yl)propylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 10259074
2-[[3-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid
CID 76666854
2-[(2E,4E)-5-[3,3-dimethyl-1-[6-(2-methylsulfonylsulfanylethylamino)-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 163285027

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1-[6-(6-hydroxyhexylamino)-6-oxohexyl]-3,3-dimethylindol-1-ium-5-sulfonate?
The IUPAC name of 2-[[3-[(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1-[6-(6-hydroxyhexylamino)-6-oxohexyl]-3,3-dimethylindol-1-ium-5-sulfonate (CID 172678487) is 2-[[3-[(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1-[6-(6-hydroxyhexylamino)-6-oxohexyl]-3,3-dimethylindol-1-ium-5-sulfonate.
What is the SMILES notation for 2-[[3-[(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1-[6-(6-hydroxyhexylamino)-6-oxohexyl]-3,3-dimethylindol-1-ium-5-sulfonate?
The canonical SMILES for 2-[[3-[(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1-[6-(6-hydroxyhexylamino)-6-oxohexyl]-3,3-dimethylindol-1-ium-5-sulfonate is CCN1C(=CC2=C(O)C(=CC3=[N+](CCCCCC(=O)NCCCCCCO)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)C2=O)C(C)(C)c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 2-[[3-[(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1-[6-(6-hydroxyhexylamino)-6-oxohexyl]-3,3-dimethylindol-1-ium-5-sulfonate?
The InChIKey is ABIRIPNOTKCRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N3O10S2/c1-6-42-32-17-15-26(54(48,49)50)22-30(32)39(2,3)34(42)24-28-37(46)29(38(28)47)25-35-40(4,5)31-23-27(55(51,52)53)16-18-33(31)43(35)20-12-9-10-14-36(45)41-19-11-7-8-13-21-44/h15-18,22-25,44H,6-14,19-21H2,1-5H3,(H3-,41,45,46,47,48,49,50,51,52,53).
What are the key properties of 2-[[3-[(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1-[6-(6-hydroxyhexylamino)-6-oxohexyl]-3,3-dimethylindol-1-ium-5-sulfonate?
2-[[3-[(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1-[6-(6-hydroxyhexylamino)-6-oxohexyl]-3,3-dimethylindol-1-ium-5-sulfonate has a molecular weight of 797.99 g/mol, XLogP of 5.47, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1-[6-(6-hydroxyhexylamino)-6-oxohexyl]-3,3-dimethylindol-1-ium-5-sulfonate is sourced from PubChem (CID 172678487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).