(2E)-2-[(E)-3-[6-formyloxy-3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4,6-disulfonic acid

C30H37N2O17S5+ — CID 171764906

IUPAC(2E)-2-[(E)-3-[6-formyloxy-3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4,6-disulfonic acid
SMILESCC1(C)C(/C=C/C=C2/N(CCCS(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3C2(C)C)=[N+](CCCS(=O)(=O)O)c2cc(OC=O)cc(S(=O)(=O)O)c21
InChIInChI=1S/C30H36N2O17S5/c1-29(2)25(31(10-6-12-50(34,35)36)21-14-19(49-18-33)15-23(27(21)29)53(43,44)45)8-5-9-26-30(3,4)28-22(32(26)11-7-13-51(37,38)39)16-20(52(40,41)42)17-24(28)54(46,47)48/h5,8-9,14-18H,6-7,10-13H2,1-4H3,(H4-,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48)/p+1
InChIKeyPWRUQWWTKKHYSG-UHFFFAOYSA-O
MW857.96 g/mol
LogP2.13
Rot. Bonds15

About (2E)-2-[(E)-3-[6-formyloxy-3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4,6-disulfonic acid

(2E)-2-[(E)-3-[6-formyloxy-3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4,6-disulfonic acid (PubChem CID 171764906) has the molecular formula C30H37N2O17S5+ and a molecular weight of 857.96 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[6-formyloxy-3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4,6-disulfonic acid.

Molecular Properties

Compound Name(2E)-2-[(E)-3-[6-formyloxy-3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4,6-disulfonic acid
PubChem CID171764906
Molecular FormulaC30H37N2O17S5+
Molecular Weight857.96 g/mol
Exact Mass857.07
IUPAC Name(2E)-2-[(E)-3-[6-formyloxy-3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4,6-disulfonic acid
SMILESCC1(C)C(/C=C/C=C2/N(CCCS(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3C2(C)C)=[N+](CCCS(=O)(=O)O)c2cc(OC=O)cc(S(=O)(=O)O)c21
InChIInChI=1S/C30H36N2O17S5/c1-29(2)25(31(10-6-12-50(34,35)36)21-14-19(49-18-33)15-23(27(21)29)53(43,44)45)8-5-9-26-30(3,4)28-22(32(26)11-7-13-51(37,38)39)16-20(52(40,41)42)17-24(28)54(46,47)48/h5,8-9,14-18H,6-7,10-13H2,1-4H3,(H4-,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48)/p+1
InChIKeyPWRUQWWTKKHYSG-UHFFFAOYSA-O
XLogP2.13
TPSA304.40 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.96
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

6-[3,3-dimethyl-2-[5-[3-methyl-4,6-disulfo-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid
CID 175629533
(2E)-2-[(E)-3-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid
CID 56848963
(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5,7-disulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid
CID 129314045
(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-7,9-disulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7,9-disulfonic acid
CID 10170815
(2E)-2-[(E)-3-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carboxylic acid
CID 176555543
(2E)-2-[(2E,4E)-5-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid
CID 129313717
(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5,7-disulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carboxylic acid
CID 129313966
(2Z)-1,1-dimethyl-3-(3-sulfopropyl)-2-[5-[1,1,7-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indole-7-sulfonic acid
CID 162026399
(2Z)-2-[(2Z,4E)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
CID 137305867
3-[2-[(E,3E)-3-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propoxycarbonyl)indol-1-ium-1-yl]propane-1-sulfonate
CID 140576800
(2E)-1,1-dimethyl-3-(3-sulfopropyl)-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid
CID 176555540
6-[3,3-dimethyl-2-[5-[3-methyl-6-sulfo-4-(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid
CID 175629494

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-3-[6-formyloxy-3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4,6-disulfonic acid?
The IUPAC name of (2E)-2-[(E)-3-[6-formyloxy-3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4,6-disulfonic acid (CID 171764906) is (2E)-2-[(E)-3-[6-formyloxy-3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4,6-disulfonic acid.
What is the SMILES notation for (2E)-2-[(E)-3-[6-formyloxy-3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4,6-disulfonic acid?
The canonical SMILES for (2E)-2-[(E)-3-[6-formyloxy-3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4,6-disulfonic acid is CC1(C)C(/C=C/C=C2/N(CCCS(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3C2(C)C)=[N+](CCCS(=O)(=O)O)c2cc(OC=O)cc(S(=O)(=O)O)c21.
What is the InChIKey of (2E)-2-[(E)-3-[6-formyloxy-3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4,6-disulfonic acid?
The InChIKey is PWRUQWWTKKHYSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H36N2O17S5/c1-29(2)25(31(10-6-12-50(34,35)36)21-14-19(49-18-33)15-23(27(21)29)53(43,44)45)8-5-9-26-30(3,4)28-22(32(26)11-7-13-51(37,38)39)16-20(52(40,41)42)17-24(28)54(46,47)48/h5,8-9,14-18H,6-7,10-13H2,1-4H3,(H4-,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48)/p+1.
What are the key properties of (2E)-2-[(E)-3-[6-formyloxy-3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4,6-disulfonic acid?
(2E)-2-[(E)-3-[6-formyloxy-3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4,6-disulfonic acid has a molecular weight of 857.96 g/mol, XLogP of 2.13, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-3-[6-formyloxy-3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4,6-disulfonic acid is sourced from PubChem (CID 171764906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).