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

C30H39N2O11S4+ — CID 20611960

IUPAC2-[(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
SMILESCc1ccc2c(c1)C(C)(C)/C(=C\C=C\C1=[N+](CCS(=O)(=O)O)c3ccc(S(=O)(=O)CCS(=O)(=O)O)cc3C1(C)C)N2CCS(=O)(=O)O
InChIInChI=1S/C30H38N2O11S4/c1-21-9-11-25-23(19-21)29(2,3)27(31(25)13-15-45(35,36)37)7-6-8-28-30(4,5)24-20-22(44(33,34)17-18-47(41,42)43)10-12-26(24)32(28)14-16-46(38,39)40/h6-12,19-20H,13-18H2,1-5H3,(H2-,35,36,37,38,39,40,41,42,43)/p+1
InChIKeyNFKOTMVQKRHCJX-UHFFFAOYSA-O
MW731.91 g/mol
LogP3.05
Rot. Bonds12

About 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

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 (PubChem CID 20611960) has the molecular formula C30H39N2O11S4+ and a molecular weight of 731.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID20611960
Molecular FormulaC30H39N2O11S4+
Molecular Weight731.91 g/mol
Exact Mass731.14
IUPAC Name2-[(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
SMILESCc1ccc2c(c1)C(C)(C)/C(=C\C=C\C1=[N+](CCS(=O)(=O)O)c3ccc(S(=O)(=O)CCS(=O)(=O)O)cc3C1(C)C)N2CCS(=O)(=O)O
InChIInChI=1S/C30H38N2O11S4/c1-21-9-11-25-23(19-21)29(2,3)27(31(25)13-15-45(35,36)37)7-6-8-28-30(4,5)24-20-22(44(33,34)17-18-47(41,42)43)10-12-26(24)32(28)14-16-46(38,39)40/h6-12,19-20H,13-18H2,1-5H3,(H2-,35,36,37,38,39,40,41,42,43)/p+1
InChIKeyNFKOTMVQKRHCJX-UHFFFAOYSA-O
XLogP3.05
TPSA203.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.91
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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

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
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
6-[(2E)-3,3-dimethyl-5-sulfo-2-[(E)-3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoic acid
CID 87413422
(2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-1-ium-2-yl)prop-2-enylidene]-3,3,5-trimethylindole
CID 59042800
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-[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-[(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-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
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
6-[3,3-dimethyl-5-sulfo-2-[(E,3E)-3-[3,3,5-trimethyl-1-[5-oxo-5-(2-sulfopropylamino)pentyl]indol-2-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid
CID 159288319
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
3-[(2E)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate
CID 160745859

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(c1)C(C)(C)/C(=C\C=C\C1=[N+](CCS(=O)(=O)O)c3ccc(S(=O)(=O)CCS(=O)(=O)O)cc3C1(C)C)N2CCS(=O)(=O)O.
What is the InChIKey of 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?
The InChIKey is NFKOTMVQKRHCJX-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H38N2O11S4/c1-21-9-11-25-23(19-21)29(2,3)27(31(25)13-15-45(35,36)37)7-6-8-28-30(4,5)24-20-22(44(33,34)17-18-47(41,42)43)10-12-26(24)32(28)14-16-46(38,39)40/h6-12,19-20H,13-18H2,1-5H3,(H2-,35,36,37,38,39,40,41,42,43)/p+1.
What are the key properties of 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?
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 has a molecular weight of 731.91 g/mol, XLogP of 3.05, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20611960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).