2-[(1E,3E,5E,7E)-7-[1,5-bis(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate

C43H56N2O13S3-2 — CID 140616223

IUPAC2-[(1E,3E,5E,7E)-7-[1,5-bis(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
SMILESCOCCc1ccc2c(c1)C(C)(CCCS(=O)(=O)[O-])/C(=C\C=C\C=C\C=C\C1=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C1(C)CCCS(=O)(=O)[O-])N2CCOC
InChIInChI=1S/C43H58N2O13S3/c1-42(23-13-29-59(48,49)50)35-31-33(22-27-57-3)18-20-37(35)45(26-28-58-4)40(42)16-10-7-5-6-9-15-39-43(2,24-14-30-60(51,52)53)36-32-34(61(54,55)56)19-21-38(36)44(39)25-12-8-11-17-41(46)47/h5-7,9-10,15-16,18-21,31-32H,8,11-14,17,22-30H2,1-4H3,(H3-,46,47,48,49,50,51,52,53,54,55,56)/p-2
InChIKeySUWPMPBOCFQHEG-UHFFFAOYSA-L
MW905.12 g/mol
LogP5.41
Rot. Bonds25

About 2-[(1E,3E,5E,7E)-7-[1,5-bis(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate

2-[(1E,3E,5E,7E)-7-[1,5-bis(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate (PubChem CID 140616223) has the molecular formula C43H56N2O13S3-2 and a molecular weight of 905.12 g/mol. Its IUPAC name is 2-[(1E,3E,5E,7E)-7-[1,5-bis(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate.

Molecular Properties

Compound Name2-[(1E,3E,5E,7E)-7-[1,5-bis(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
PubChem CID140616223
Molecular FormulaC43H56N2O13S3-2
Molecular Weight905.12 g/mol
Exact Mass904.30
IUPAC Name2-[(1E,3E,5E,7E)-7-[1,5-bis(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
SMILESCOCCc1ccc2c(c1)C(C)(CCCS(=O)(=O)[O-])/C(=C\C=C\C=C\C=C\C1=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C1(C)CCCS(=O)(=O)[O-])N2CCOC
InChIInChI=1S/C43H58N2O13S3/c1-42(23-13-29-59(48,49)50)35-31-33(22-27-57-3)18-20-37(35)45(26-28-58-4)40(42)16-10-7-5-6-9-15-39-43(2,24-14-30-60(51,52)53)36-32-34(61(54,55)56)19-21-38(36)44(39)25-12-8-11-17-41(46)47/h5-7,9-10,15-16,18-21,31-32H,8,11-14,17,22-30H2,1-4H3,(H3-,46,47,48,49,50,51,52,53,54,55,56)/p-2
InChIKeySUWPMPBOCFQHEG-UHFFFAOYSA-L
XLogP5.41
TPSA233.61 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.12
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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 2-[(1E,3E,5E,7E)-7-[1,5-bis(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate with MolForge

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Related Compounds

1-(5-carboxypentyl)-2-[5-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
CID 148710424
(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-(2-methoxyethyl)-3-methylindole-5-sulfonate
CID 140616163
(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
CID 118876356
6-[5-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
CID 123607735
1-(5-carboxypentyl)-2-[7-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate
CID 149360386
1-(5-carboxypentyl)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindole-5-sulfonate
CID 159038815
tetrasodium;(2Z)-2-[(2E,4E)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1,3-bis(3-sulfonatopropyl)indole-5-sulfonate
CID 16734817
1-(5-carboxypentyl)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-2-[7-[3-methyl-5-sulfonato-3-(3-sulfonatopropyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]indole-5-sulfonate
CID 159099011
(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
CID 90386236
1-(5-carboxypentyl)-2-[3-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate
CID 147380725
3-[1-(5-carboxypentyl)-5-(2-methoxyethylcarbamoyl)-2-[(1E,3E,5E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonate
CID 139310562
6-[2-[7-[1-(2-methoxyethyl)-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-5-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
CID 123717562

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E,7E)-7-[1,5-bis(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?
The IUPAC name of 2-[(1E,3E,5E,7E)-7-[1,5-bis(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate (CID 140616223) is 2-[(1E,3E,5E,7E)-7-[1,5-bis(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate.
What is the SMILES notation for 2-[(1E,3E,5E,7E)-7-[1,5-bis(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?
The canonical SMILES for 2-[(1E,3E,5E,7E)-7-[1,5-bis(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate is COCCc1ccc2c(c1)C(C)(CCCS(=O)(=O)[O-])/C(=C\C=C\C=C\C=C\C1=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C1(C)CCCS(=O)(=O)[O-])N2CCOC.
What is the InChIKey of 2-[(1E,3E,5E,7E)-7-[1,5-bis(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?
The InChIKey is SUWPMPBOCFQHEG-UHFFFAOYSA-L. The full InChI is InChI=1S/C43H58N2O13S3/c1-42(23-13-29-59(48,49)50)35-31-33(22-27-57-3)18-20-37(35)45(26-28-58-4)40(42)16-10-7-5-6-9-15-39-43(2,24-14-30-60(51,52)53)36-32-34(61(54,55)56)19-21-38(36)44(39)25-12-8-11-17-41(46)47/h5-7,9-10,15-16,18-21,31-32H,8,11-14,17,22-30H2,1-4H3,(H3-,46,47,48,49,50,51,52,53,54,55,56)/p-2.
What are the key properties of 2-[(1E,3E,5E,7E)-7-[1,5-bis(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?
2-[(1E,3E,5E,7E)-7-[1,5-bis(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate has a molecular weight of 905.12 g/mol, XLogP of 5.41, 25 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5E,7E)-7-[1,5-bis(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate is sourced from PubChem (CID 140616223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).