bis(5-methoxy-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium);sulfate

C58H58N4O6S — CID 74935186

IUPACbis(5-methoxy-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium);sulfate
SMILESCOc1ccc2c(c1)C(C)(C)C(C=Cc1c(-c3ccccc3)n(C)c3ccccc13)=[N+]2C.COc1ccc2c(c1)C(C)(C)C(C=Cc1c(-c3ccccc3)n(C)c3ccccc13)=[N+]2C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C29H29N2O.H2O4S/c2*1-29(2)24-19-21(32-5)15-17-26(24)30(3)27(29)18-16-23-22-13-9-10-14-25(22)31(4)28(23)20-11-7-6-8-12-20;1-5(2,3)4/h2*6-19H,1-5H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyNIUGKBGUKZLVDF-UHFFFAOYSA-L
MW939.19 g/mol
LogP11.81
Rot. Bonds8

About bis(5-methoxy-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium);sulfate

bis(5-methoxy-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium);sulfate (PubChem CID 74935186) has the molecular formula C58H58N4O6S and a molecular weight of 939.19 g/mol. Its IUPAC name is bis(5-methoxy-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium);sulfate.

Molecular Properties

Compound Namebis(5-methoxy-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium);sulfate
PubChem CID74935186
Molecular FormulaC58H58N4O6S
Molecular Weight939.19 g/mol
Exact Mass938.41
IUPAC Namebis(5-methoxy-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium);sulfate
SMILESCOc1ccc2c(c1)C(C)(C)C(C=Cc1c(-c3ccccc3)n(C)c3ccccc13)=[N+]2C.COc1ccc2c(c1)C(C)(C)C(C=Cc1c(-c3ccccc3)n(C)c3ccccc13)=[N+]2C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C29H29N2O.H2O4S/c2*1-29(2)24-19-21(32-5)15-17-26(24)30(3)27(29)18-16-23-22-13-9-10-14-25(22)31(4)28(23)20-11-7-6-8-12-20;1-5(2,3)4/h2*6-19H,1-5H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyNIUGKBGUKZLVDF-UHFFFAOYSA-L
XLogP11.81
TPSA114.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.19
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

5-chloro-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium
CID 71066943
methyl 2-[2-[2-(4-chlorophenyl)-1-methylindol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate
CID 53424055
bis(9-ethyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]carbazole);sulfate
CID 57354566
bis(2,4-dimethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);sulfate
CID 6451709
2-methyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-amine
CID 123305330
9-methyl-1-(3,4,5-trimethoxyphenyl)-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole
CID 175174947
2-[2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium perchlorate
CID 57376805
(2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole;(2-methylphenyl)-triphenylboranuide
CID 10259510
1,9-dimethyl-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole iodide
CID 175114391
1,9-dimethyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole iodide
CID 175352623
3-ethyl-5-methoxy-1,3-dimethyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]indol-1-ium
CID 89337316
(4E)-4-[(3-ethyl-1,3-dimethylindol-1-ium-2-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate
CID 72652250

Frequently Asked Questions

What is the IUPAC name of bis(5-methoxy-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium);sulfate?
The IUPAC name of bis(5-methoxy-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium);sulfate (CID 74935186) is bis(5-methoxy-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium);sulfate.
What is the SMILES notation for bis(5-methoxy-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium);sulfate?
The canonical SMILES for bis(5-methoxy-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium);sulfate is COc1ccc2c(c1)C(C)(C)C(C=Cc1c(-c3ccccc3)n(C)c3ccccc13)=[N+]2C.COc1ccc2c(c1)C(C)(C)C(C=Cc1c(-c3ccccc3)n(C)c3ccccc13)=[N+]2C.O=S(=O)([O-])[O-].
What is the InChIKey of bis(5-methoxy-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium);sulfate?
The InChIKey is NIUGKBGUKZLVDF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C29H29N2O.H2O4S/c2*1-29(2)24-19-21(32-5)15-17-26(24)30(3)27(29)18-16-23-22-13-9-10-14-25(22)31(4)28(23)20-11-7-6-8-12-20;1-5(2,3)4/h2*6-19H,1-5H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(5-methoxy-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium);sulfate?
bis(5-methoxy-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium);sulfate has a molecular weight of 939.19 g/mol, XLogP of 11.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methoxy-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium);sulfate is sourced from PubChem (CID 74935186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).