bis(9-ethyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]carbazole);sulfate

C54H54N4O4S — CID 57354566

IUPACbis(9-ethyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]carbazole);sulfate
SMILESCCn1c2ccccc2c2cc(C=CC3=[N+](C)c4ccccc4C3(C)C)ccc21.CCn1c2ccccc2c2cc(C=CC3=[N+](C)c4ccccc4C3(C)C)ccc21.O=S(=O)([O-])[O-]
InChIInChI=1S/2C27H27N2.H2O4S/c2*1-5-29-23-12-8-6-10-20(23)21-18-19(14-16-24(21)29)15-17-26-27(2,3)22-11-7-9-13-25(22)28(26)4;1-5(2,3)4/h2*6-18H,5H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyRSWMCMBZUDHZRB-UHFFFAOYSA-L
MW855.12 g/mol
LogP11.73
Rot. Bonds6

About bis(9-ethyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]carbazole);sulfate

bis(9-ethyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]carbazole);sulfate (PubChem CID 57354566) has the molecular formula C54H54N4O4S and a molecular weight of 855.12 g/mol. Its IUPAC name is bis(9-ethyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]carbazole);sulfate.

Molecular Properties

Compound Namebis(9-ethyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]carbazole);sulfate
PubChem CID57354566
Molecular FormulaC54H54N4O4S
Molecular Weight855.12 g/mol
Exact Mass854.39
IUPAC Namebis(9-ethyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]carbazole);sulfate
SMILESCCn1c2ccccc2c2cc(C=CC3=[N+](C)c4ccccc4C3(C)C)ccc21.CCn1c2ccccc2c2cc(C=CC3=[N+](C)c4ccccc4C3(C)C)ccc21.O=S(=O)([O-])[O-]
InChIInChI=1S/2C27H27N2.H2O4S/c2*1-5-29-23-12-8-6-10-20(23)21-18-19(14-16-24(21)29)15-17-26-27(2,3)22-11-7-9-13-25(22)28(26)4;1-5(2,3)4/h2*6-18H,5H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyRSWMCMBZUDHZRB-UHFFFAOYSA-L
XLogP11.73
TPSA96.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.12
LogP ≤ 511.73
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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Frequently Asked Questions

What is the IUPAC name of bis(9-ethyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]carbazole);sulfate?
The IUPAC name of bis(9-ethyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]carbazole);sulfate (CID 57354566) is bis(9-ethyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]carbazole);sulfate.
What is the SMILES notation for bis(9-ethyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]carbazole);sulfate?
The canonical SMILES for bis(9-ethyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]carbazole);sulfate is CCn1c2ccccc2c2cc(C=CC3=[N+](C)c4ccccc4C3(C)C)ccc21.CCn1c2ccccc2c2cc(C=CC3=[N+](C)c4ccccc4C3(C)C)ccc21.O=S(=O)([O-])[O-].
What is the InChIKey of bis(9-ethyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]carbazole);sulfate?
The InChIKey is RSWMCMBZUDHZRB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H27N2.H2O4S/c2*1-5-29-23-12-8-6-10-20(23)21-18-19(14-16-24(21)29)15-17-26-27(2,3)22-11-7-9-13-25(22)28(26)4;1-5(2,3)4/h2*6-18H,5H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(9-ethyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]carbazole);sulfate?
bis(9-ethyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]carbazole);sulfate has a molecular weight of 855.12 g/mol, XLogP of 11.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9-ethyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]carbazole);sulfate is sourced from PubChem (CID 57354566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).