4-[(2Z)-5-[2-(1,2-dihydroxyethylamino)-2-oxoethyl]-2-[(2E,4E,6E)-7-[5-[3-(1,2-dihydroxyethylamino)-2-oxopropyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid

C44H61N4O10S2+ — CID 59875392

IUPAC4-[(2Z)-5-[2-(1,2-dihydroxyethylamino)-2-oxoethyl]-2-[(2E,4E,6E)-7-[5-[3-(1,2-dihydroxyethylamino)-2-oxopropyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid
SMILESCC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)O)c3ccc(CC(=O)NC(O)CO)cc3C2(C)C)=[N+](CCCCS(=O)O)c2ccc(CC(=O)CNC(O)CO)cc21
InChIInChI=1S/C44H60N4O10S2/c1-43(2)34-25-31(24-33(51)28-45-41(53)29-49)16-18-36(34)47(20-10-12-22-59(55)56)38(43)14-8-6-5-7-9-15-39-44(3,4)35-26-32(27-40(52)46-42(54)30-50)17-19-37(35)48(39)21-11-13-23-60(57)58/h5-9,14-19,25-26,41-42,45,49-50,53-54H,10-13,20-24,27-30H2,1-4H3,(H2-,46,52,55,56,57,58)/p+1
InChIKeyHXIIBKGEZJLKTC-UHFFFAOYSA-O
MW870.12 g/mol
LogP3.40
Rot. Bonds24

About 4-[(2Z)-5-[2-(1,2-dihydroxyethylamino)-2-oxoethyl]-2-[(2E,4E,6E)-7-[5-[3-(1,2-dihydroxyethylamino)-2-oxopropyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid

4-[(2Z)-5-[2-(1,2-dihydroxyethylamino)-2-oxoethyl]-2-[(2E,4E,6E)-7-[5-[3-(1,2-dihydroxyethylamino)-2-oxopropyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid (PubChem CID 59875392) has the molecular formula C44H61N4O10S2+ and a molecular weight of 870.12 g/mol. Its IUPAC name is 4-[(2Z)-5-[2-(1,2-dihydroxyethylamino)-2-oxoethyl]-2-[(2E,4E,6E)-7-[5-[3-(1,2-dihydroxyethylamino)-2-oxopropyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid.

Molecular Properties

Compound Name4-[(2Z)-5-[2-(1,2-dihydroxyethylamino)-2-oxoethyl]-2-[(2E,4E,6E)-7-[5-[3-(1,2-dihydroxyethylamino)-2-oxopropyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid
PubChem CID59875392
Molecular FormulaC44H61N4O10S2+
Molecular Weight870.12 g/mol
Exact Mass869.38
IUPAC Name4-[(2Z)-5-[2-(1,2-dihydroxyethylamino)-2-oxoethyl]-2-[(2E,4E,6E)-7-[5-[3-(1,2-dihydroxyethylamino)-2-oxopropyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid
SMILESCC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)O)c3ccc(CC(=O)NC(O)CO)cc3C2(C)C)=[N+](CCCCS(=O)O)c2ccc(CC(=O)CNC(O)CO)cc21
InChIInChI=1S/C44H60N4O10S2/c1-43(2)34-25-31(24-33(51)28-45-41(53)29-49)16-18-36(34)47(20-10-12-22-59(55)56)38(43)14-8-6-5-7-9-15-39-44(3,4)35-26-32(27-40(52)46-42(54)30-50)17-19-37(35)48(39)21-11-13-23-60(57)58/h5-9,14-19,25-26,41-42,45,49-50,53-54H,10-13,20-24,27-30H2,1-4H3,(H2-,46,52,55,56,57,58)/p+1
InChIKeyHXIIBKGEZJLKTC-UHFFFAOYSA-O
XLogP3.40
TPSA219.97 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.12
LogP ≤ 53.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 4-[(2Z)-5-[2-(1,2-dihydroxyethylamino)-2-oxoethyl]-2-[(2E,4E,6E)-7-[5-[3-(1,2-dihydroxyethylamino)-2-oxopropyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid with MolForge

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Related Compounds

2-[[2-[(2Z)-2-[(2E,4E,6E)-7-[5-[2-[(2-carboxy-1-hydroxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfinobutyl)indol-5-yl]acetyl]amino]-4-hydroperoxybutanoic acid
CID 59875400
4-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-2-[7-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 54089016
2-[5-[5-carboxy-2-[7-[5-carboxy-1-[5-[(1-carboxy-2-formyloxyethyl)amino]-5-oxopentyl]-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]pentanoylamino]butanedioic acid
CID 76569683
6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid
CID 175117514
[(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-(sulfomethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-5-yl]methanesulfonic acid
CID 10170341
4-[5-(carboxymethyl)-2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 123345800
(2E)-1-(3-acetylsulfanylpropyl)-2-[(2E,4E)-5-[1-(3-acetylsulfanylpropyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 10147246
potassium (2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-[6-(2-methylsulfonylsulfanylethylamino)-6-oxohexyl]-5-sulfonatoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-[6-(2-methylsulfonylsulfanylethylamino)-6-oxohexyl]indole-5-sulfonate
CID 51346558
potassium 4-[(2E)-5-chloro-2-[(2E,4E,6E)-7-[5-chloro-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 156685332
4-[(2Z)-5-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxycarbonyl]-2-[(2E,4E,6E)-7-[5-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxycarbonyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 134271443
(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-[(2E)-5-methoxy-2-[(2E,4E,6E)-7-[5-methoxy-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
CID 122534672

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-5-[2-(1,2-dihydroxyethylamino)-2-oxoethyl]-2-[(2E,4E,6E)-7-[5-[3-(1,2-dihydroxyethylamino)-2-oxopropyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid?
The IUPAC name of 4-[(2Z)-5-[2-(1,2-dihydroxyethylamino)-2-oxoethyl]-2-[(2E,4E,6E)-7-[5-[3-(1,2-dihydroxyethylamino)-2-oxopropyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid (CID 59875392) is 4-[(2Z)-5-[2-(1,2-dihydroxyethylamino)-2-oxoethyl]-2-[(2E,4E,6E)-7-[5-[3-(1,2-dihydroxyethylamino)-2-oxopropyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid.
What is the SMILES notation for 4-[(2Z)-5-[2-(1,2-dihydroxyethylamino)-2-oxoethyl]-2-[(2E,4E,6E)-7-[5-[3-(1,2-dihydroxyethylamino)-2-oxopropyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid?
The canonical SMILES for 4-[(2Z)-5-[2-(1,2-dihydroxyethylamino)-2-oxoethyl]-2-[(2E,4E,6E)-7-[5-[3-(1,2-dihydroxyethylamino)-2-oxopropyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid is CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)O)c3ccc(CC(=O)NC(O)CO)cc3C2(C)C)=[N+](CCCCS(=O)O)c2ccc(CC(=O)CNC(O)CO)cc21.
What is the InChIKey of 4-[(2Z)-5-[2-(1,2-dihydroxyethylamino)-2-oxoethyl]-2-[(2E,4E,6E)-7-[5-[3-(1,2-dihydroxyethylamino)-2-oxopropyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid?
The InChIKey is HXIIBKGEZJLKTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H60N4O10S2/c1-43(2)34-25-31(24-33(51)28-45-41(53)29-49)16-18-36(34)47(20-10-12-22-59(55)56)38(43)14-8-6-5-7-9-15-39-44(3,4)35-26-32(27-40(52)46-42(54)30-50)17-19-37(35)48(39)21-11-13-23-60(57)58/h5-9,14-19,25-26,41-42,45,49-50,53-54H,10-13,20-24,27-30H2,1-4H3,(H2-,46,52,55,56,57,58)/p+1.
What are the key properties of 4-[(2Z)-5-[2-(1,2-dihydroxyethylamino)-2-oxoethyl]-2-[(2E,4E,6E)-7-[5-[3-(1,2-dihydroxyethylamino)-2-oxopropyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid?
4-[(2Z)-5-[2-(1,2-dihydroxyethylamino)-2-oxoethyl]-2-[(2E,4E,6E)-7-[5-[3-(1,2-dihydroxyethylamino)-2-oxopropyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid has a molecular weight of 870.12 g/mol, XLogP of 3.40, 24 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-5-[2-(1,2-dihydroxyethylamino)-2-oxoethyl]-2-[(2E,4E,6E)-7-[5-[3-(1,2-dihydroxyethylamino)-2-oxopropyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid is sourced from PubChem (CID 59875392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).