(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

C40H47N3O8S2 — CID 10212575

IUPAC(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
SMILESCCN1/C(=C/C=C(/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)c2cc[n+](CCCCCC(=O)O)cc2)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
InChIInChI=1S/C40H47N3O8S2/c1-7-42-34-17-15-30(52(46,47)48)26-32(34)39(3,4)36(42)19-13-28(29-21-24-41(25-22-29)23-11-9-10-12-38(44)45)14-20-37-40(5,6)33-27-31(53(49,50)51)16-18-35(33)43(37)8-2/h13-22,24-27H,7-12,23H2,1-6H3,(H-2,44,45,46,47,48,49,50,51)
InChIKeyMZQFLQJIRMEXGT-UHFFFAOYSA-N
MW761.96 g/mol
LogP6.16
Rot. Bonds14

About (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

(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 (PubChem CID 10212575) has the molecular formula C40H47N3O8S2 and a molecular weight of 761.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10212575
Molecular FormulaC40H47N3O8S2
Molecular Weight761.96 g/mol
Exact Mass761.28
IUPAC Name(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
SMILESCCN1/C(=C/C=C(/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)c2cc[n+](CCCCCC(=O)O)cc2)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
InChIInChI=1S/C40H47N3O8S2/c1-7-42-34-17-15-30(52(46,47)48)26-32(34)39(3,4)36(42)19-13-28(29-21-24-41(25-22-29)23-11-9-10-12-38(44)45)14-20-37-40(5,6)33-27-31(53(49,50)51)16-18-35(33)43(37)8-2/h13-22,24-27H,7-12,23H2,1-6H3,(H-2,44,45,46,47,48,49,50,51)
InChIKeyMZQFLQJIRMEXGT-UHFFFAOYSA-N
XLogP6.16
TPSA161.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.96
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

Analyze (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 with MolForge

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Related Compounds

(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-[(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
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
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
1-(5-carboxypentyl)-2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]-2-chloropenta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate
CID 4520054
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
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
3-[2-[3-[4-(2-carboxyethyl)phenyl]-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium
CID 123241329
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-[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
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1/C(=C/C=C(/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)c2cc[n+](CCCCCC(=O)O)cc2)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.
What is the InChIKey of (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?
The InChIKey is MZQFLQJIRMEXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N3O8S2/c1-7-42-34-17-15-30(52(46,47)48)26-32(34)39(3,4)36(42)19-13-28(29-21-24-41(25-22-29)23-11-9-10-12-38(44)45)14-20-37-40(5,6)33-27-31(53(49,50)51)16-18-35(33)43(37)8-2/h13-22,24-27H,7-12,23H2,1-6H3,(H-2,44,45,46,47,48,49,50,51).
What are the key properties of (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?
(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 has a molecular weight of 761.96 g/mol, XLogP of 6.16, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10212575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).