[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

C45H53N2O8S+ — CID 123847046

IUPAC[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
SMILESCOCC[N+](CCOC)=c1ccc2c(-c3ccccc3)c(C)c(C=CC=CC=CC=C3N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)oc-2c1
InChIInChI=1S/C45H52N2O8S/c1-33-40(55-41-31-35(46(27-29-53-4)28-30-54-5)22-24-37(41)44(33)34-17-11-9-12-18-34)19-13-7-6-8-14-20-42-45(2,3)38-32-36(56(50,51)52)23-25-39(38)47(42)26-16-10-15-21-43(48)49/h6-9,11-14,17-20,22-25,31-32H,10,15-16,21,26-30H2,1-5H3,(H-,48,49,50,51,52)/p+1
InChIKeyRDFSHXCTAGXOMZ-UHFFFAOYSA-O
MW781.99 g/mol
LogP8.12
Rot. Bonds18

About [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

[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 (PubChem CID 123847046) has the molecular formula C45H53N2O8S+ and a molecular weight of 781.99 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123847046
Molecular FormulaC45H53N2O8S+
Molecular Weight781.99 g/mol
Exact Mass781.35
IUPAC Name[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
SMILESCOCC[N+](CCOC)=c1ccc2c(-c3ccccc3)c(C)c(C=CC=CC=CC=C3N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)oc-2c1
InChIInChI=1S/C45H52N2O8S/c1-33-40(55-41-31-35(46(27-29-53-4)28-30-54-5)22-24-37(41)44(33)34-17-11-9-12-18-34)19-13-7-6-8-14-20-42-45(2,3)38-32-36(56(50,51)52)23-25-39(38)47(42)26-16-10-15-21-43(48)49/h6-9,11-14,17-20,22-25,31-32H,10,15-16,21,26-30H2,1-5H3,(H-,48,49,50,51,52)/p+1
InChIKeyRDFSHXCTAGXOMZ-UHFFFAOYSA-O
XLogP8.12
TPSA129.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.99
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[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
[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
[2-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-(2-methoxyethoxy)ethyl]azanium
CID 123459728
(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
[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
[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
(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-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-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium
CID 123419741
[2-tert-butyl-4-[(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 140697368
[2-tert-butyl-4-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]azanium
CID 140697172
[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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COCC[N+](CCOC)=c1ccc2c(-c3ccccc3)c(C)c(C=CC=CC=CC=C3N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)oc-2c1.
What is the InChIKey of [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?
The InChIKey is RDFSHXCTAGXOMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H52N2O8S/c1-33-40(55-41-31-35(46(27-29-53-4)28-30-54-5)22-24-37(41)44(33)34-17-11-9-12-18-34)19-13-7-6-8-14-20-42-45(2,3)38-32-36(56(50,51)52)23-25-39(38)47(42)26-16-10-15-21-43(48)49/h6-9,11-14,17-20,22-25,31-32H,10,15-16,21,26-30H2,1-5H3,(H-,48,49,50,51,52)/p+1.
What are the key properties of [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?
[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 has a molecular weight of 781.99 g/mol, XLogP of 8.12, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 123847046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).