bis(1,3,3-trimethyl-2-[(E)-2-(2-methyl-3H-indol-3-yl)ethenyl]indol-1-ium);sulfate

C44H46N4O4S — CID 21117037

IUPACbis(1,3,3-trimethyl-2-[(E)-2-(2-methyl-3H-indol-3-yl)ethenyl]indol-1-ium);sulfate
SMILESCC1=Nc2ccccc2C1/C=C/C1=[N+](C)c2ccccc2C1(C)C.CC1=Nc2ccccc2C1/C=C/C1=[N+](C)c2ccccc2C1(C)C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C22H23N2.H2O4S/c2*1-15-16(17-9-5-7-11-19(17)23-15)13-14-21-22(2,3)18-10-6-8-12-20(18)24(21)4;1-5(2,3)4/h2*5-14,16H,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2/b2*14-13+;
InChIKeyOTDAXDIMRNJAFQ-FZHLCEHXSA-L
MW726.94 g/mol
LogP8.94
Rot. Bonds4

About bis(1,3,3-trimethyl-2-[(E)-2-(2-methyl-3H-indol-3-yl)ethenyl]indol-1-ium);sulfate

bis(1,3,3-trimethyl-2-[(E)-2-(2-methyl-3H-indol-3-yl)ethenyl]indol-1-ium);sulfate (PubChem CID 21117037) has the molecular formula C44H46N4O4S and a molecular weight of 726.94 g/mol. Its IUPAC name is bis(1,3,3-trimethyl-2-[(E)-2-(2-methyl-3H-indol-3-yl)ethenyl]indol-1-ium);sulfate.

Molecular Properties

Compound Namebis(1,3,3-trimethyl-2-[(E)-2-(2-methyl-3H-indol-3-yl)ethenyl]indol-1-ium);sulfate
PubChem CID21117037
Molecular FormulaC44H46N4O4S
Molecular Weight726.94 g/mol
Exact Mass726.32
IUPAC Namebis(1,3,3-trimethyl-2-[(E)-2-(2-methyl-3H-indol-3-yl)ethenyl]indol-1-ium);sulfate
SMILESCC1=Nc2ccccc2C1/C=C/C1=[N+](C)c2ccccc2C1(C)C.CC1=Nc2ccccc2C1/C=C/C1=[N+](C)c2ccccc2C1(C)C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C22H23N2.H2O4S/c2*1-15-16(17-9-5-7-11-19(17)23-15)13-14-21-22(2,3)18-10-6-8-12-20(18)24(21)4;1-5(2,3)4/h2*5-14,16H,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2/b2*14-13+;
InChIKeyOTDAXDIMRNJAFQ-FZHLCEHXSA-L
XLogP8.94
TPSA111.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.94
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

hydrogen sulfate;1,3,3-trimethyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium
CID 74934976
1,3,3-trimethyl-2-(2-methylsulfanylethenyl)indol-1-ium
CID 71396886
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-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol
CID 6012065
1-N,5-N-bis[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]naphthalene-1,5-diamine;hydrogen sulfate
CID 42631329
1,3,3-trimethyl-2-[(E)-3-methylbut-1-enyl]indol-1-ium
CID 147182916
2-methyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-amine
CID 123305330
methyl sulfate;(2Z)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole
CID 23633209
tris(N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);phosphate
CID 20839663
N,N-diethyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;naphthalene-1,5-disulfonate
CID 170853702
3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinoline iodide
CID 129314972

Frequently Asked Questions

What is the IUPAC name of bis(1,3,3-trimethyl-2-[(E)-2-(2-methyl-3H-indol-3-yl)ethenyl]indol-1-ium);sulfate?
The IUPAC name of bis(1,3,3-trimethyl-2-[(E)-2-(2-methyl-3H-indol-3-yl)ethenyl]indol-1-ium);sulfate (CID 21117037) is bis(1,3,3-trimethyl-2-[(E)-2-(2-methyl-3H-indol-3-yl)ethenyl]indol-1-ium);sulfate.
What is the SMILES notation for bis(1,3,3-trimethyl-2-[(E)-2-(2-methyl-3H-indol-3-yl)ethenyl]indol-1-ium);sulfate?
The canonical SMILES for bis(1,3,3-trimethyl-2-[(E)-2-(2-methyl-3H-indol-3-yl)ethenyl]indol-1-ium);sulfate is CC1=Nc2ccccc2C1/C=C/C1=[N+](C)c2ccccc2C1(C)C.CC1=Nc2ccccc2C1/C=C/C1=[N+](C)c2ccccc2C1(C)C.O=S(=O)([O-])[O-].
What is the InChIKey of bis(1,3,3-trimethyl-2-[(E)-2-(2-methyl-3H-indol-3-yl)ethenyl]indol-1-ium);sulfate?
The InChIKey is OTDAXDIMRNJAFQ-FZHLCEHXSA-L. The full InChI is InChI=1S/2C22H23N2.H2O4S/c2*1-15-16(17-9-5-7-11-19(17)23-15)13-14-21-22(2,3)18-10-6-8-12-20(18)24(21)4;1-5(2,3)4/h2*5-14,16H,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2/b2*14-13+;.
What are the key properties of bis(1,3,3-trimethyl-2-[(E)-2-(2-methyl-3H-indol-3-yl)ethenyl]indol-1-ium);sulfate?
bis(1,3,3-trimethyl-2-[(E)-2-(2-methyl-3H-indol-3-yl)ethenyl]indol-1-ium);sulfate has a molecular weight of 726.94 g/mol, XLogP of 8.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3,3-trimethyl-2-[(E)-2-(2-methyl-3H-indol-3-yl)ethenyl]indol-1-ium);sulfate is sourced from PubChem (CID 21117037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).