2-[(2Z)-2-[(Z)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(sulfomethylsulfinyloxy)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(2-sulfoethyl)indol-5-yl]sulfonylethanesulfinate

C30H38N2O15S6 — CID 59100593

IUPAC2-[(2Z)-2-[(Z)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(sulfomethylsulfinyloxy)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(2-sulfoethyl)indol-5-yl]sulfonylethanesulfinate
SMILESCC1(C)C(/C=C\C=C2/N(CCS(=O)(=O)O)c3ccc(S(=O)(=O)CCS(=O)[O-])cc3C2(C)C)=[N+](CCS(=O)(=O)O)c2ccc(OS(=O)CS(=O)(=O)O)cc21
InChIInChI=1S/C30H38N2O15S6/c1-29(2)23-18-21(47-49(35)20-53(44,45)46)8-10-25(23)31(12-15-51(38,39)40)27(29)6-5-7-28-30(3,4)24-19-22(50(36,37)17-14-48(33)34)9-11-26(24)32(28)13-16-52(41,42)43/h5-11,18-19H,12-17,20H2,1-4H3,(H3-,33,34,38,39,40,41,42,43,44,45,46)
InChIKeyIKMKWYCVMCTMFB-UHFFFAOYSA-N
MW859.03 g/mol
LogP1.62
Rot. Bonds16

About 2-[(2Z)-2-[(Z)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(sulfomethylsulfinyloxy)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(2-sulfoethyl)indol-5-yl]sulfonylethanesulfinate

2-[(2Z)-2-[(Z)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(sulfomethylsulfinyloxy)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(2-sulfoethyl)indol-5-yl]sulfonylethanesulfinate (PubChem CID 59100593) has the molecular formula C30H38N2O15S6 and a molecular weight of 859.03 g/mol. Its IUPAC name is 2-[(2Z)-2-[(Z)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(sulfomethylsulfinyloxy)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(2-sulfoethyl)indol-5-yl]sulfonylethanesulfinate.

Molecular Properties

Compound Name2-[(2Z)-2-[(Z)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(sulfomethylsulfinyloxy)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(2-sulfoethyl)indol-5-yl]sulfonylethanesulfinate
PubChem CID59100593
Molecular FormulaC30H38N2O15S6
Molecular Weight859.03 g/mol
Exact Mass858.06
IUPAC Name2-[(2Z)-2-[(Z)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(sulfomethylsulfinyloxy)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(2-sulfoethyl)indol-5-yl]sulfonylethanesulfinate
SMILESCC1(C)C(/C=C\C=C2/N(CCS(=O)(=O)O)c3ccc(S(=O)(=O)CCS(=O)[O-])cc3C2(C)C)=[N+](CCS(=O)(=O)O)c2ccc(OS(=O)CS(=O)(=O)O)cc21
InChIInChI=1S/C30H38N2O15S6/c1-29(2)23-18-21(47-49(35)20-53(44,45)46)8-10-25(23)31(12-15-51(38,39)40)27(29)6-5-7-28-30(3,4)24-19-22(50(36,37)17-14-48(33)34)9-11-26(24)32(28)13-16-52(41,42)43/h5-11,18-19H,12-17,20H2,1-4H3,(H3-,33,34,38,39,40,41,42,43,44,45,46)
InChIKeyIKMKWYCVMCTMFB-UHFFFAOYSA-N
XLogP1.62
TPSA269.93 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.03
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(2-sulfoethylsulfonyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindol-1-yl]ethanesulfonic acid
CID 20611960
2-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfamoyl-1-(2-sulfoethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]ethanesulfonic acid;N-ethyl-N-propan-2-ylpropan-2-amine
CID 16730537
9-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-6-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]prop-1-enyl]nona-6,8-dienoic acid
CID 91051718
2-[(3E)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 59098575
2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 58195778
2-[3-[3,3-dimethyl-5-sulfo-1-(3-trimethoxysilylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-trimethoxysilylpropyl)indole-5-sulfonic acid
CID 75112413
trisodium;2-[7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate
CID 73427367
6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
CID 123149162
12-[[2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carbonyl]amino]dodecanoic acid
CID 90988838
3-[2-[(E,3E)-3-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-formyloxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
CID 140577262
4-[(2E)-2-[3-[3,3-dimethyl-5-[methyl(4-sulfobutyl)amino]-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-[methyl(4-sulfobutyl)amino]indol-1-yl]butane-1-sulfonic acid
CID 59098544
1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
CID 73006229

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(Z)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(sulfomethylsulfinyloxy)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(2-sulfoethyl)indol-5-yl]sulfonylethanesulfinate?
The IUPAC name of 2-[(2Z)-2-[(Z)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(sulfomethylsulfinyloxy)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(2-sulfoethyl)indol-5-yl]sulfonylethanesulfinate (CID 59100593) is 2-[(2Z)-2-[(Z)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(sulfomethylsulfinyloxy)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(2-sulfoethyl)indol-5-yl]sulfonylethanesulfinate.
What is the SMILES notation for 2-[(2Z)-2-[(Z)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(sulfomethylsulfinyloxy)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(2-sulfoethyl)indol-5-yl]sulfonylethanesulfinate?
The canonical SMILES for 2-[(2Z)-2-[(Z)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(sulfomethylsulfinyloxy)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(2-sulfoethyl)indol-5-yl]sulfonylethanesulfinate is CC1(C)C(/C=C\C=C2/N(CCS(=O)(=O)O)c3ccc(S(=O)(=O)CCS(=O)[O-])cc3C2(C)C)=[N+](CCS(=O)(=O)O)c2ccc(OS(=O)CS(=O)(=O)O)cc21.
What is the InChIKey of 2-[(2Z)-2-[(Z)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(sulfomethylsulfinyloxy)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(2-sulfoethyl)indol-5-yl]sulfonylethanesulfinate?
The InChIKey is IKMKWYCVMCTMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O15S6/c1-29(2)23-18-21(47-49(35)20-53(44,45)46)8-10-25(23)31(12-15-51(38,39)40)27(29)6-5-7-28-30(3,4)24-19-22(50(36,37)17-14-48(33)34)9-11-26(24)32(28)13-16-52(41,42)43/h5-11,18-19H,12-17,20H2,1-4H3,(H3-,33,34,38,39,40,41,42,43,44,45,46).
What are the key properties of 2-[(2Z)-2-[(Z)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(sulfomethylsulfinyloxy)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(2-sulfoethyl)indol-5-yl]sulfonylethanesulfinate?
2-[(2Z)-2-[(Z)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(sulfomethylsulfinyloxy)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(2-sulfoethyl)indol-5-yl]sulfonylethanesulfinate has a molecular weight of 859.03 g/mol, XLogP of 1.62, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(Z)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(sulfomethylsulfinyloxy)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(2-sulfoethyl)indol-5-yl]sulfonylethanesulfinate is sourced from PubChem (CID 59100593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).