4-[(2E)-1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-2-[(2E,4E)-5-[1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-3-yl]butanoic acid

C36H49N2O8P2+ — CID 59360630

IUPAC4-[(2E)-1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-2-[(2E,4E)-5-[1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-3-yl]butanoic acid
SMILESCCOP(=O)(O)CCN1/C(=C/C=C/C=C/C2=[N+](CCP(=O)(O)OCC)c3ccccc3C2(C)C)C(C)(CCCC(=O)O)c2ccccc21
InChIInChI=1S/C36H48N2O8P2/c1-6-45-47(41,42)26-24-37-30-18-13-11-16-28(30)35(3,4)32(37)20-9-8-10-21-33-36(5,23-15-22-34(39)40)29-17-12-14-19-31(29)38(33)25-27-48(43,44)46-7-2/h8-14,16-21H,6-7,15,22-27H2,1-5H3,(H2-,39,40,41,42,43,44)/p+1
InChIKeyLDQBHIIEQOIMHR-UHFFFAOYSA-O
MW699.74 g/mol
LogP7.54
Rot. Bonds17

About 4-[(2E)-1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-2-[(2E,4E)-5-[1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-3-yl]butanoic acid

4-[(2E)-1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-2-[(2E,4E)-5-[1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-3-yl]butanoic acid (PubChem CID 59360630) has the molecular formula C36H49N2O8P2+ and a molecular weight of 699.74 g/mol. Its IUPAC name is 4-[(2E)-1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-2-[(2E,4E)-5-[1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2E)-1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-2-[(2E,4E)-5-[1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-3-yl]butanoic acid
PubChem CID59360630
Molecular FormulaC36H49N2O8P2+
Molecular Weight699.74 g/mol
Exact Mass699.30
IUPAC Name4-[(2E)-1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-2-[(2E,4E)-5-[1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-3-yl]butanoic acid
SMILESCCOP(=O)(O)CCN1/C(=C/C=C/C=C/C2=[N+](CCP(=O)(O)OCC)c3ccccc3C2(C)C)C(C)(CCCC(=O)O)c2ccccc21
InChIInChI=1S/C36H48N2O8P2/c1-6-45-47(41,42)26-24-37-30-18-13-11-16-28(30)35(3,4)32(37)20-9-8-10-21-33-36(5,23-15-22-34(39)40)29-17-12-14-19-31(29)38(33)25-27-48(43,44)46-7-2/h8-14,16-21H,6-7,15,22-27H2,1-5H3,(H2-,39,40,41,42,43,44)/p+1
InChIKeyLDQBHIIEQOIMHR-UHFFFAOYSA-O
XLogP7.54
TPSA136.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.74
LogP ≤ 57.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 171361435
4-[2-[7-[3-(3-carboxypropyl)-3-methyl-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butanoic acid
CID 54055848
6-[(2E)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-1-yl]hexanoic acid
CID 139310557
4-[3-(3-carboxypropyl)-2-[7-[3-(3-carboxypropyl)-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-1-yl]butane-1-sulfonate
CID 172762435
3-[2-[(1E,3E,5E)-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid
CID 58265033
6-[2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 175153013
6-[(2Z)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 112758622
6-[2-[(1E,3E,5E)-5-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindol-1-ium-1-yl]hexanoic acid
CID 90396134
5-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]pentanoic acid
CID 25122701
5-[(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]pentyl-triethylazanium
CID 163520039
5-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,5-dimethyl-1-(4-sulfobutyl)indol-3-yl]pentanoic acid
CID 25122697
3-[2-[2-[2-[2-[2-[2-[(1E,3E,5Z)-5-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride
CID 166641754

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-2-[(2E,4E)-5-[1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-3-yl]butanoic acid?
The IUPAC name of 4-[(2E)-1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-2-[(2E,4E)-5-[1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-3-yl]butanoic acid (CID 59360630) is 4-[(2E)-1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-2-[(2E,4E)-5-[1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-3-yl]butanoic acid.
What is the SMILES notation for 4-[(2E)-1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-2-[(2E,4E)-5-[1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-3-yl]butanoic acid?
The canonical SMILES for 4-[(2E)-1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-2-[(2E,4E)-5-[1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-3-yl]butanoic acid is CCOP(=O)(O)CCN1/C(=C/C=C/C=C/C2=[N+](CCP(=O)(O)OCC)c3ccccc3C2(C)C)C(C)(CCCC(=O)O)c2ccccc21.
What is the InChIKey of 4-[(2E)-1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-2-[(2E,4E)-5-[1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-3-yl]butanoic acid?
The InChIKey is LDQBHIIEQOIMHR-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H48N2O8P2/c1-6-45-47(41,42)26-24-37-30-18-13-11-16-28(30)35(3,4)32(37)20-9-8-10-21-33-36(5,23-15-22-34(39)40)29-17-12-14-19-31(29)38(33)25-27-48(43,44)46-7-2/h8-14,16-21H,6-7,15,22-27H2,1-5H3,(H2-,39,40,41,42,43,44)/p+1.
What are the key properties of 4-[(2E)-1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-2-[(2E,4E)-5-[1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-3-yl]butanoic acid?
4-[(2E)-1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-2-[(2E,4E)-5-[1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-3-yl]butanoic acid has a molecular weight of 699.74 g/mol, XLogP of 7.54, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-2-[(2E,4E)-5-[1-[2-[ethoxy(hydroxy)phosphoryl]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindol-3-yl]butanoic acid is sourced from PubChem (CID 59360630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).