(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(5-oxopentyl)-1-(3-sulfopropyl)indole-5-sulfonic acid

C35H45N2O13S4+ — CID 73438051

IUPAC(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(5-oxopentyl)-1-(3-sulfopropyl)indole-5-sulfonic acid
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCC=O)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C35H44N2O13S4/c1-34(2)28-24-26(53(45,46)47)14-16-30(28)36(19-10-22-51(39,40)41)32(34)12-6-4-7-13-33-35(3,18-8-5-9-21-38)29-25-27(54(48,49)50)15-17-31(29)37(33)20-11-23-52(42,43)44/h4,6-7,12-17,21,24-25H,5,8-11,18-20,22-23H2,1-3H3,(H3-,39,40,41,42,43,44,45,46,47,48,49,50)/p+1
InChIKeyHDQXRQCVSMHRJN-UHFFFAOYSA-O
MW830.01 g/mol
LogP4.65
Rot. Bonds18

About (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(5-oxopentyl)-1-(3-sulfopropyl)indole-5-sulfonic acid

(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(5-oxopentyl)-1-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 73438051) has the molecular formula C35H45N2O13S4+ and a molecular weight of 830.01 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(5-oxopentyl)-1-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

Compound Name(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(5-oxopentyl)-1-(3-sulfopropyl)indole-5-sulfonic acid
PubChem CID73438051
Molecular FormulaC35H45N2O13S4+
Molecular Weight830.01 g/mol
Exact Mass829.18
IUPAC Name(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(5-oxopentyl)-1-(3-sulfopropyl)indole-5-sulfonic acid
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCC=O)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C35H44N2O13S4/c1-34(2)28-24-26(53(45,46)47)14-16-30(28)36(19-10-22-51(39,40)41)32(34)12-6-4-7-13-33-35(3,18-8-5-9-21-38)29-25-27(54(48,49)50)15-17-31(29)37(33)20-11-23-52(42,43)44/h4,6-7,12-17,21,24-25H,5,8-11,18-20,22-23H2,1-3H3,(H3-,39,40,41,42,43,44,45,46,47,48,49,50)/p+1
InChIKeyHDQXRQCVSMHRJN-UHFFFAOYSA-O
XLogP4.65
TPSA240.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500830.01
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(5-oxopentyl)-1-(3-sulfopropyl)indole-5-sulfonic acid with MolForge

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Related Compounds

6-[2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoic acid
CID 73223990
(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(6-methyl-5-oxoheptyl)-1-(3-sulfopropyl)indole-5-sulfonic acid;ethane
CID 170621430
(2Z)-3-[6-(3-aminopropylamino)-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 172653571
3-[3,3-dimethyl-2-[5-[3-methyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
CID 172639544
2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-hydrazinyloxy-6-oxohexyl)-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate
CID 164577125
(2Z)-2-[(2E,4E)-5-[1-[6-[2-(2-hydroxyethoxy)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1,3-bis(4-sulfobutyl)indole-5-sulfonic acid
CID 144720633
6-[2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoic acid
CID 73223999
(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(7-methyl-6-oxooctyl)indole-5-sulfonic acid
CID 170645685
3-[6-(3-azidopropylamino)-6-oxohexyl]-2-[5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 172639584
tris(N,N-diethylethanamine);3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfoindol-1-yl]propane-1-sulfonate
CID 171699263
6-[2-[(1E,3E,5E,7Z)-7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 126455180
2-[5-[1-butyl-3-(5-carboxypentyl)-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 160870460

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(5-oxopentyl)-1-(3-sulfopropyl)indole-5-sulfonic acid?
The IUPAC name of (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(5-oxopentyl)-1-(3-sulfopropyl)indole-5-sulfonic acid (CID 73438051) is (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(5-oxopentyl)-1-(3-sulfopropyl)indole-5-sulfonic acid.
What is the SMILES notation for (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(5-oxopentyl)-1-(3-sulfopropyl)indole-5-sulfonic acid?
The canonical SMILES for (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(5-oxopentyl)-1-(3-sulfopropyl)indole-5-sulfonic acid is CC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCC=O)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(5-oxopentyl)-1-(3-sulfopropyl)indole-5-sulfonic acid?
The InChIKey is HDQXRQCVSMHRJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H44N2O13S4/c1-34(2)28-24-26(53(45,46)47)14-16-30(28)36(19-10-22-51(39,40)41)32(34)12-6-4-7-13-33-35(3,18-8-5-9-21-38)29-25-27(54(48,49)50)15-17-31(29)37(33)20-11-23-52(42,43)44/h4,6-7,12-17,21,24-25H,5,8-11,18-20,22-23H2,1-3H3,(H3-,39,40,41,42,43,44,45,46,47,48,49,50)/p+1.
What are the key properties of (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(5-oxopentyl)-1-(3-sulfopropyl)indole-5-sulfonic acid?
(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(5-oxopentyl)-1-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 830.01 g/mol, XLogP of 4.65, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(5-oxopentyl)-1-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 73438051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).