[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonic acid

C35H35N2O6S2+ — CID 21028492

IUPAC[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonic acid
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CS(=O)(=O)O)c2ccc3ccccc3c21
InChIInChI=1S/C35H34N2O6S2/c1-34(2)30(36(22-44(38,39)40)28-20-18-24-12-8-10-14-26(24)32(28)34)16-6-5-7-17-31-35(3,4)33-27-15-11-9-13-25(27)19-21-29(33)37(31)23-45(41,42)43/h5-21H,22-23H2,1-4H3,(H-,38,39,40,41,42,43)/p+1
InChIKeyIAEPIFQMHBBKKI-UHFFFAOYSA-O
MW643.81 g/mol
LogP6.85
Rot. Bonds7

About [(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonic acid

[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonic acid (PubChem CID 21028492) has the molecular formula C35H35N2O6S2+ and a molecular weight of 643.81 g/mol. Its IUPAC name is [(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonic acid
PubChem CID21028492
Molecular FormulaC35H35N2O6S2+
Molecular Weight643.81 g/mol
Exact Mass643.19
IUPAC Name[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonic acid
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CS(=O)(=O)O)c2ccc3ccccc3c21
InChIInChI=1S/C35H34N2O6S2/c1-34(2)30(36(22-44(38,39)40)28-20-18-24-12-8-10-14-26(24)32(28)34)16-6-5-7-17-31-35(3,4)33-27-15-11-9-13-25(27)19-21-29(33)37(31)23-45(41,42)43/h5-21H,22-23H2,1-4H3,(H-,38,39,40,41,42,43)/p+1
InChIKeyIAEPIFQMHBBKKI-UHFFFAOYSA-O
XLogP6.85
TPSA114.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.81
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', '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-[5-[1,1-dimethyl-3-(sulfonatomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonate
CID 58648831
[2-[3-chloro-5-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonic acid
CID 58648783
4-[(2E)-2-[(2E,4E,6E,8E,10E,12E)-13-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]trideca-2,4,6,8,10,12-hexaenylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 171595501
4-[(2Z)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 59863358
4-[(2E)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 91972104
3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-ol
CID 177398297
4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 135673376
(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indole
CID 58151702
2-[7-[1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indole
CID 76689767
CID 166600377
CID 166600377
3-[2-[(1E,3E,5E)-5-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate
CID 59025227
sodium 4-[2-[(2E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 169410069

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonic acid?
The IUPAC name of [(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonic acid (CID 21028492) is [(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonic acid.
What is the SMILES notation for [(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonic acid?
The canonical SMILES for [(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonic acid is CC1(C)C(/C=C/C=C/C=C2/N(CS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CS(=O)(=O)O)c2ccc3ccccc3c21.
What is the InChIKey of [(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonic acid?
The InChIKey is IAEPIFQMHBBKKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H34N2O6S2/c1-34(2)30(36(22-44(38,39)40)28-20-18-24-12-8-10-14-26(24)32(28)34)16-6-5-7-17-31-35(3,4)33-27-15-11-9-13-25(27)19-21-29(33)37(31)23-45(41,42)43/h5-21H,22-23H2,1-4H3,(H-,38,39,40,41,42,43)/p+1.
What are the key properties of [(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonic acid?
[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonic acid has a molecular weight of 643.81 g/mol, XLogP of 6.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonic acid is sourced from PubChem (CID 21028492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).