3-[2-[(1-ethyl-6-methylquinolin-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonate

C25H26N2O3S — CID 3146427

IUPAC3-[2-[(1-ethyl-6-methylquinolin-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonate
SMILESCCN1C(=Cc2ccc3ccccc3[n+]2CCCS(=O)(=O)[O-])C=Cc2cc(C)ccc21
InChIInChI=1S/C25H26N2O3S/c1-3-26-22(13-11-21-17-19(2)9-14-25(21)26)18-23-12-10-20-7-4-5-8-24(20)27(23)15-6-16-31(28,29)30/h4-5,7-14,17-18H,3,6,15-16H2,1-2H3
InChIKeyLXEZUUHSAUKJPV-UHFFFAOYSA-N
MW434.56 g/mol
LogP4.27
Rot. Bonds6

About 3-[2-[(1-ethyl-6-methylquinolin-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonate

3-[2-[(1-ethyl-6-methylquinolin-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonate (PubChem CID 3146427) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 3-[2-[(1-ethyl-6-methylquinolin-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[(1-ethyl-6-methylquinolin-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonate
PubChem CID3146427
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name3-[2-[(1-ethyl-6-methylquinolin-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonate
SMILESCCN1C(=Cc2ccc3ccccc3[n+]2CCCS(=O)(=O)[O-])C=Cc2cc(C)ccc21
InChIInChI=1S/C25H26N2O3S/c1-3-26-22(13-11-21-17-19(2)9-14-25(21)26)18-23-12-10-20-7-4-5-8-24(20)27(23)15-6-16-31(28,29)30/h4-5,7-14,17-18H,3,6,15-16H2,1-2H3
InChIKeyLXEZUUHSAUKJPV-UHFFFAOYSA-N
XLogP4.27
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', '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 3-[2-[(1-ethyl-6-methylquinolin-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-[(1-ethyl-6-methylquinolin-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonate (CID 3146427) is 3-[2-[(1-ethyl-6-methylquinolin-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[(1-ethyl-6-methylquinolin-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[(1-ethyl-6-methylquinolin-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonate is CCN1C(=Cc2ccc3ccccc3[n+]2CCCS(=O)(=O)[O-])C=Cc2cc(C)ccc21.
What is the InChIKey of 3-[2-[(1-ethyl-6-methylquinolin-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is LXEZUUHSAUKJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-3-26-22(13-11-21-17-19(2)9-14-25(21)26)18-23-12-10-20-7-4-5-8-24(20)27(23)15-6-16-31(28,29)30/h4-5,7-14,17-18H,3,6,15-16H2,1-2H3.
What are the key properties of 3-[2-[(1-ethyl-6-methylquinolin-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonate?
3-[2-[(1-ethyl-6-methylquinolin-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 434.56 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-ethyl-6-methylquinolin-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 3146427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).