1-ethyl-4-(1-ethyl-2-methylpyridin-1-ium-4-yl)quinolin-1-ium

C19H22N2+2 — CID 137387681

IUPAC1-ethyl-4-(1-ethyl-2-methylpyridin-1-ium-4-yl)quinolin-1-ium
SMILESCC[n+]1ccc(-c2cc[n+](CC)c3ccccc23)cc1C
InChIInChI=1S/C19H22N2/c1-4-20-12-10-16(14-15(20)3)17-11-13-21(5-2)19-9-7-6-8-18(17)19/h6-14H,4-5H2,1-3H3/q+2
InChIKeyKGRDYZLYGUBDLD-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.43
Rot. Bonds3

About 1-ethyl-4-(1-ethyl-2-methylpyridin-1-ium-4-yl)quinolin-1-ium

1-ethyl-4-(1-ethyl-2-methylpyridin-1-ium-4-yl)quinolin-1-ium (PubChem CID 137387681) has the molecular formula C19H22N2+2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-ethyl-4-(1-ethyl-2-methylpyridin-1-ium-4-yl)quinolin-1-ium.

Molecular Properties

Compound Name1-ethyl-4-(1-ethyl-2-methylpyridin-1-ium-4-yl)quinolin-1-ium
PubChem CID137387681
Molecular FormulaC19H22N2+2
Molecular Weight278.40 g/mol
Exact Mass278.18
IUPAC Name1-ethyl-4-(1-ethyl-2-methylpyridin-1-ium-4-yl)quinolin-1-ium
SMILESCC[n+]1ccc(-c2cc[n+](CC)c3ccccc23)cc1C
InChIInChI=1S/C19H22N2/c1-4-20-12-10-16(14-15(20)3)17-11-13-21(5-2)19-9-7-6-8-18(17)19/h6-14H,4-5H2,1-3H3/q+2
InChIKeyKGRDYZLYGUBDLD-UHFFFAOYSA-N
XLogP3.43
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(1-ethyl-2-methylpyridin-1-ium-4-yl)quinolin-1-ium?
The IUPAC name of 1-ethyl-4-(1-ethyl-2-methylpyridin-1-ium-4-yl)quinolin-1-ium (CID 137387681) is 1-ethyl-4-(1-ethyl-2-methylpyridin-1-ium-4-yl)quinolin-1-ium.
What is the SMILES notation for 1-ethyl-4-(1-ethyl-2-methylpyridin-1-ium-4-yl)quinolin-1-ium?
The canonical SMILES for 1-ethyl-4-(1-ethyl-2-methylpyridin-1-ium-4-yl)quinolin-1-ium is CC[n+]1ccc(-c2cc[n+](CC)c3ccccc23)cc1C.
What is the InChIKey of 1-ethyl-4-(1-ethyl-2-methylpyridin-1-ium-4-yl)quinolin-1-ium?
The InChIKey is KGRDYZLYGUBDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2/c1-4-20-12-10-16(14-15(20)3)17-11-13-21(5-2)19-9-7-6-8-18(17)19/h6-14H,4-5H2,1-3H3/q+2.
What are the key properties of 1-ethyl-4-(1-ethyl-2-methylpyridin-1-ium-4-yl)quinolin-1-ium?
1-ethyl-4-(1-ethyl-2-methylpyridin-1-ium-4-yl)quinolin-1-ium has a molecular weight of 278.40 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(1-ethyl-2-methylpyridin-1-ium-4-yl)quinolin-1-ium is sourced from PubChem (CID 137387681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).