3-[2-[hydroxy(propoxy)phosphoryl]ethyl]-2-[5-[3-[2-[hydroxy(propoxy)phosphoryl]ethyl]-1,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindole-5-sulfonic acid

C35H49N2O12P2S2+ — CID 91464074

IUPAC3-[2-[hydroxy(propoxy)phosphoryl]ethyl]-2-[5-[3-[2-[hydroxy(propoxy)phosphoryl]ethyl]-1,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindole-5-sulfonic acid
SMILESCCCOP(=O)(O)CCC1(C)C(=CC=CC=CC2=[N+](C)c3ccc(S(=O)(=O)O)cc3C2(C)CCP(=O)(O)OCCC)N(C)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C35H48N2O12P2S2/c1-7-20-48-50(38,39)22-18-34(3)28-24-26(52(42,43)44)14-16-30(28)36(5)32(34)12-10-9-11-13-33-35(4,19-23-51(40,41)49-21-8-2)29-25-27(53(45,46)47)15-17-31(29)37(33)6/h9-17,24-25H,7-8,18-23H2,1-6H3,(H3-,38,39,40,41,42,43,44,45,46,47)/p+1
InChIKeyKMSNWVPHXFLQLP-UHFFFAOYSA-O
MW815.86 g/mol
LogP6.57
Rot. Bonds17

About 3-[2-[hydroxy(propoxy)phosphoryl]ethyl]-2-[5-[3-[2-[hydroxy(propoxy)phosphoryl]ethyl]-1,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindole-5-sulfonic acid

3-[2-[hydroxy(propoxy)phosphoryl]ethyl]-2-[5-[3-[2-[hydroxy(propoxy)phosphoryl]ethyl]-1,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindole-5-sulfonic acid (PubChem CID 91464074) has the molecular formula C35H49N2O12P2S2+ and a molecular weight of 815.86 g/mol. Its IUPAC name is 3-[2-[hydroxy(propoxy)phosphoryl]ethyl]-2-[5-[3-[2-[hydroxy(propoxy)phosphoryl]ethyl]-1,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindole-5-sulfonic acid.

Molecular Properties

Compound Name3-[2-[hydroxy(propoxy)phosphoryl]ethyl]-2-[5-[3-[2-[hydroxy(propoxy)phosphoryl]ethyl]-1,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindole-5-sulfonic acid
PubChem CID91464074
Molecular FormulaC35H49N2O12P2S2+
Molecular Weight815.86 g/mol
Exact Mass815.22
IUPAC Name3-[2-[hydroxy(propoxy)phosphoryl]ethyl]-2-[5-[3-[2-[hydroxy(propoxy)phosphoryl]ethyl]-1,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindole-5-sulfonic acid
SMILESCCCOP(=O)(O)CCC1(C)C(=CC=CC=CC2=[N+](C)c3ccc(S(=O)(=O)O)cc3C2(C)CCP(=O)(O)OCCC)N(C)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C35H48N2O12P2S2/c1-7-20-48-50(38,39)22-18-34(3)28-24-26(52(42,43)44)14-16-30(28)36(5)32(34)12-10-9-11-13-33-35(4,19-23-51(40,41)49-21-8-2)29-25-27(53(45,46)47)15-17-31(29)37(33)6/h9-17,24-25H,7-8,18-23H2,1-6H3,(H3-,38,39,40,41,42,43,44,45,46,47)/p+1
InChIKeyKMSNWVPHXFLQLP-UHFFFAOYSA-O
XLogP6.57
TPSA208.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.86
LogP ≤ 56.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2Z)-1,3,3-trimethyl-2-[(2Z,4Z,6Z)-7-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonic acid
CID 91865880
6-[2-[(1E,3E,5E)-5-[1-ethyl-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 90386416
6-[2-[7-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 123936746
1-ethyl-3-methyl-2-[7-[3-methyl-3-[4-oxo-4-(propylamino)butyl]-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid
CID 123965784
3-benzyl-2-[9-(3-benzyl-1,3-dimethyl-5-nitroindol-1-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-5-nitroindole
CID 76785083
6-[2-[7-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 123313211
(2E)-1,3,3,5-tetramethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-methylsulfonylindol-1-ium-2-yl)penta-2,4-dienylidene]indole
CID 18721208
6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-yl]hexanoic acid
CID 123503840
6-[(2E)-3,3-dimethyl-5-sulfo-2-[(2E,4E,6E)-7-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanoic acid
CID 135564351
6-[2-[5-[1-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
CID 76532001
6-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[7-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-5-sulfoindol-1-yl]hexanoic acid
CID 136596894
6-[2-[7-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
CID 123952892

Frequently Asked Questions

What is the IUPAC name of 3-[2-[hydroxy(propoxy)phosphoryl]ethyl]-2-[5-[3-[2-[hydroxy(propoxy)phosphoryl]ethyl]-1,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindole-5-sulfonic acid?
The IUPAC name of 3-[2-[hydroxy(propoxy)phosphoryl]ethyl]-2-[5-[3-[2-[hydroxy(propoxy)phosphoryl]ethyl]-1,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindole-5-sulfonic acid (CID 91464074) is 3-[2-[hydroxy(propoxy)phosphoryl]ethyl]-2-[5-[3-[2-[hydroxy(propoxy)phosphoryl]ethyl]-1,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindole-5-sulfonic acid.
What is the SMILES notation for 3-[2-[hydroxy(propoxy)phosphoryl]ethyl]-2-[5-[3-[2-[hydroxy(propoxy)phosphoryl]ethyl]-1,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindole-5-sulfonic acid?
The canonical SMILES for 3-[2-[hydroxy(propoxy)phosphoryl]ethyl]-2-[5-[3-[2-[hydroxy(propoxy)phosphoryl]ethyl]-1,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindole-5-sulfonic acid is CCCOP(=O)(O)CCC1(C)C(=CC=CC=CC2=[N+](C)c3ccc(S(=O)(=O)O)cc3C2(C)CCP(=O)(O)OCCC)N(C)c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 3-[2-[hydroxy(propoxy)phosphoryl]ethyl]-2-[5-[3-[2-[hydroxy(propoxy)phosphoryl]ethyl]-1,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindole-5-sulfonic acid?
The InChIKey is KMSNWVPHXFLQLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H48N2O12P2S2/c1-7-20-48-50(38,39)22-18-34(3)28-24-26(52(42,43)44)14-16-30(28)36(5)32(34)12-10-9-11-13-33-35(4,19-23-51(40,41)49-21-8-2)29-25-27(53(45,46)47)15-17-31(29)37(33)6/h9-17,24-25H,7-8,18-23H2,1-6H3,(H3-,38,39,40,41,42,43,44,45,46,47)/p+1.
What are the key properties of 3-[2-[hydroxy(propoxy)phosphoryl]ethyl]-2-[5-[3-[2-[hydroxy(propoxy)phosphoryl]ethyl]-1,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindole-5-sulfonic acid?
3-[2-[hydroxy(propoxy)phosphoryl]ethyl]-2-[5-[3-[2-[hydroxy(propoxy)phosphoryl]ethyl]-1,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindole-5-sulfonic acid has a molecular weight of 815.86 g/mol, XLogP of 6.57, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[hydroxy(propoxy)phosphoryl]ethyl]-2-[5-[3-[2-[hydroxy(propoxy)phosphoryl]ethyl]-1,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 91464074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).