(2Z)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-3-methyl-2-phenylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate

C43H50N2O8S — CID 140697347

IUPAC(2Z)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-3-methyl-2-phenylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate
SMILESCOCC[N+](CCOC)=c1ccc2c(/C=C/C=C/C=C3\N(CCCCCC(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)c(C)c(-c3ccccc3)oc-2c1
InChIInChI=1S/C43H50N2O8S/c1-31-35(36-22-20-33(44(25-27-51-4)26-28-52-5)29-39(36)53-42(31)32-15-9-6-10-16-32)17-11-7-12-18-40-43(2,3)37-30-34(54(48,49)50)21-23-38(37)45(40)24-14-8-13-19-41(46)47/h6-7,9-12,15-18,20-23,29-30H,8,13-14,19,24-28H2,1-5H3,(H-,46,47,48,49,50)
InChIKeyPHQMHZINONMGNH-UHFFFAOYSA-N
MW754.95 g/mol
LogP7.23
Rot. Bonds17

About (2Z)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-3-methyl-2-phenylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate

(2Z)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-3-methyl-2-phenylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate (PubChem CID 140697347) has the molecular formula C43H50N2O8S and a molecular weight of 754.95 g/mol. Its IUPAC name is (2Z)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-3-methyl-2-phenylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate.

Molecular Properties

Compound Name(2Z)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-3-methyl-2-phenylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate
PubChem CID140697347
Molecular FormulaC43H50N2O8S
Molecular Weight754.95 g/mol
Exact Mass754.33
IUPAC Name(2Z)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-3-methyl-2-phenylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate
SMILESCOCC[N+](CCOC)=c1ccc2c(/C=C/C=C/C=C3\N(CCCCCC(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)c(C)c(-c3ccccc3)oc-2c1
InChIInChI=1S/C43H50N2O8S/c1-31-35(36-22-20-33(44(25-27-51-4)26-28-52-5)29-39(36)53-42(31)32-15-9-6-10-16-32)17-11-7-12-18-40-43(2,3)37-30-34(54(48,49)50)21-23-38(37)45(40)24-14-8-13-19-41(46)47/h6-7,9-12,15-18,20-23,29-30H,8,13-14,19,24-28H2,1-5H3,(H-,46,47,48,49,50)
InChIKeyPHQMHZINONMGNH-UHFFFAOYSA-N
XLogP7.23
TPSA132.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.95
LogP ≤ 57.23
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'}

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Related Compounds

[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-4-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium
CID 123847046
(2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]azaniumylidene]-3-methyl-2-phenylchromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonate
CID 140696928
(2Z)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]-3-methyl-2-phenylchromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonate
CID 140696907
(2E)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-2-tert-butylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate
CID 140697027
[4-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium
CID 123145887
[4-[3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium
CID 123406956
[2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium
CID 123252308
[4-[[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]methyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium
CID 123168257
[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium
CID 140696777
[2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium
CID 135903075
[4-tert-butyl-2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-ethyl-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium
CID 140697239
[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium
CID 140697065

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-3-methyl-2-phenylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate?
The IUPAC name of (2Z)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-3-methyl-2-phenylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate (CID 140697347) is (2Z)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-3-methyl-2-phenylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate.
What is the SMILES notation for (2Z)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-3-methyl-2-phenylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate?
The canonical SMILES for (2Z)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-3-methyl-2-phenylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate is COCC[N+](CCOC)=c1ccc2c(/C=C/C=C/C=C3\N(CCCCCC(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)c(C)c(-c3ccccc3)oc-2c1.
What is the InChIKey of (2Z)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-3-methyl-2-phenylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate?
The InChIKey is PHQMHZINONMGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N2O8S/c1-31-35(36-22-20-33(44(25-27-51-4)26-28-52-5)29-39(36)53-42(31)32-15-9-6-10-16-32)17-11-7-12-18-40-43(2,3)37-30-34(54(48,49)50)21-23-38(37)45(40)24-14-8-13-19-41(46)47/h6-7,9-12,15-18,20-23,29-30H,8,13-14,19,24-28H2,1-5H3,(H-,46,47,48,49,50).
What are the key properties of (2Z)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-3-methyl-2-phenylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate?
(2Z)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-3-methyl-2-phenylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate has a molecular weight of 754.95 g/mol, XLogP of 7.23, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-3-methyl-2-phenylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 140697347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).