2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1-ethyl-N,N-dimethylquinolin-1-ium-6-amine;ethyl sulfate

C29H35N3O4S — CID 173149948

IUPAC2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1-ethyl-N,N-dimethylquinolin-1-ium-6-amine;ethyl sulfate
SMILESCCOS(=O)(=O)[O-].CC[n+]1c(C=Cc2cc(C)n(-c3ccccc3)c2C)ccc2cc(N(C)C)ccc21
InChIInChI=1S/C27H30N3.C2H6O4S/c1-6-29-24(15-13-23-19-26(28(4)5)16-17-27(23)29)14-12-22-18-20(2)30(21(22)3)25-10-8-7-9-11-25;1-2-6-7(3,4)5/h7-19H,6H2,1-5H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyYFHKDSZMMCCVPX-UHFFFAOYSA-M
MW521.68 g/mol
LogP5.27
Rot. Bonds7

About 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1-ethyl-N,N-dimethylquinolin-1-ium-6-amine;ethyl sulfate

2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1-ethyl-N,N-dimethylquinolin-1-ium-6-amine;ethyl sulfate (PubChem CID 173149948) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1-ethyl-N,N-dimethylquinolin-1-ium-6-amine;ethyl sulfate.

Molecular Properties

Compound Name2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1-ethyl-N,N-dimethylquinolin-1-ium-6-amine;ethyl sulfate
PubChem CID173149948
Molecular FormulaC29H35N3O4S
Molecular Weight521.68 g/mol
Exact Mass521.23
IUPAC Name2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1-ethyl-N,N-dimethylquinolin-1-ium-6-amine;ethyl sulfate
SMILESCCOS(=O)(=O)[O-].CC[n+]1c(C=Cc2cc(C)n(-c3ccccc3)c2C)ccc2cc(N(C)C)ccc21
InChIInChI=1S/C27H30N3.C2H6O4S/c1-6-29-24(15-13-23-19-26(28(4)5)16-17-27(23)29)14-12-22-18-20(2)30(21(22)3)25-10-8-7-9-11-25;1-2-6-7(3,4)5/h7-19H,6H2,1-5H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyYFHKDSZMMCCVPX-UHFFFAOYSA-M
XLogP5.27
TPSA78.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.68
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1-ethyl-N,N-dimethylquinolin-1-ium-6-amine;ethyl sulfate?
The IUPAC name of 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1-ethyl-N,N-dimethylquinolin-1-ium-6-amine;ethyl sulfate (CID 173149948) is 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1-ethyl-N,N-dimethylquinolin-1-ium-6-amine;ethyl sulfate.
What is the SMILES notation for 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1-ethyl-N,N-dimethylquinolin-1-ium-6-amine;ethyl sulfate?
The canonical SMILES for 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1-ethyl-N,N-dimethylquinolin-1-ium-6-amine;ethyl sulfate is CCOS(=O)(=O)[O-].CC[n+]1c(C=Cc2cc(C)n(-c3ccccc3)c2C)ccc2cc(N(C)C)ccc21.
What is the InChIKey of 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1-ethyl-N,N-dimethylquinolin-1-ium-6-amine;ethyl sulfate?
The InChIKey is YFHKDSZMMCCVPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H30N3.C2H6O4S/c1-6-29-24(15-13-23-19-26(28(4)5)16-17-27(23)29)14-12-22-18-20(2)30(21(22)3)25-10-8-7-9-11-25;1-2-6-7(3,4)5/h7-19H,6H2,1-5H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1-ethyl-N,N-dimethylquinolin-1-ium-6-amine;ethyl sulfate?
2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1-ethyl-N,N-dimethylquinolin-1-ium-6-amine;ethyl sulfate has a molecular weight of 521.68 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1-ethyl-N,N-dimethylquinolin-1-ium-6-amine;ethyl sulfate is sourced from PubChem (CID 173149948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).