2-methyl-1-[2,4,6-trimethyl-3-(1-propan-2-ylpyrazol-3-yl)phenyl]quinolin-1-ium

C25H28N3+ — CID 170396955

IUPAC2-methyl-1-[2,4,6-trimethyl-3-(1-propan-2-ylpyrazol-3-yl)phenyl]quinolin-1-ium
SMILESCc1cc(C)c(-[n+]2c(C)ccc3ccccc32)c(C)c1-c1ccn(C(C)C)n1
InChIInChI=1S/C25H28N3/c1-16(2)27-14-13-22(26-27)24-17(3)15-18(4)25(20(24)6)28-19(5)11-12-21-9-7-8-10-23(21)28/h7-16H,1-6H3/q+1
InChIKeyJGWOLPGGVLBDOQ-UHFFFAOYSA-N
MW370.52 g/mol
LogP5.79
Rot. Bonds3

About 2-methyl-1-[2,4,6-trimethyl-3-(1-propan-2-ylpyrazol-3-yl)phenyl]quinolin-1-ium

2-methyl-1-[2,4,6-trimethyl-3-(1-propan-2-ylpyrazol-3-yl)phenyl]quinolin-1-ium (PubChem CID 170396955) has the molecular formula C25H28N3+ and a molecular weight of 370.52 g/mol. Its IUPAC name is 2-methyl-1-[2,4,6-trimethyl-3-(1-propan-2-ylpyrazol-3-yl)phenyl]quinolin-1-ium.

Molecular Properties

Compound Name2-methyl-1-[2,4,6-trimethyl-3-(1-propan-2-ylpyrazol-3-yl)phenyl]quinolin-1-ium
PubChem CID170396955
Molecular FormulaC25H28N3+
Molecular Weight370.52 g/mol
Exact Mass370.23
IUPAC Name2-methyl-1-[2,4,6-trimethyl-3-(1-propan-2-ylpyrazol-3-yl)phenyl]quinolin-1-ium
SMILESCc1cc(C)c(-[n+]2c(C)ccc3ccccc32)c(C)c1-c1ccn(C(C)C)n1
InChIInChI=1S/C25H28N3/c1-16(2)27-14-13-22(26-27)24-17(3)15-18(4)25(20(24)6)28-19(5)11-12-21-9-7-8-10-23(21)28/h7-16H,1-6H3/q+1
InChIKeyJGWOLPGGVLBDOQ-UHFFFAOYSA-N
XLogP5.79
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.52
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2,4,6-trimethyl-3-(1-propan-2-ylpyrazol-3-yl)phenyl]quinolin-1-ium?
The IUPAC name of 2-methyl-1-[2,4,6-trimethyl-3-(1-propan-2-ylpyrazol-3-yl)phenyl]quinolin-1-ium (CID 170396955) is 2-methyl-1-[2,4,6-trimethyl-3-(1-propan-2-ylpyrazol-3-yl)phenyl]quinolin-1-ium.
What is the SMILES notation for 2-methyl-1-[2,4,6-trimethyl-3-(1-propan-2-ylpyrazol-3-yl)phenyl]quinolin-1-ium?
The canonical SMILES for 2-methyl-1-[2,4,6-trimethyl-3-(1-propan-2-ylpyrazol-3-yl)phenyl]quinolin-1-ium is Cc1cc(C)c(-[n+]2c(C)ccc3ccccc32)c(C)c1-c1ccn(C(C)C)n1.
What is the InChIKey of 2-methyl-1-[2,4,6-trimethyl-3-(1-propan-2-ylpyrazol-3-yl)phenyl]quinolin-1-ium?
The InChIKey is JGWOLPGGVLBDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N3/c1-16(2)27-14-13-22(26-27)24-17(3)15-18(4)25(20(24)6)28-19(5)11-12-21-9-7-8-10-23(21)28/h7-16H,1-6H3/q+1.
What are the key properties of 2-methyl-1-[2,4,6-trimethyl-3-(1-propan-2-ylpyrazol-3-yl)phenyl]quinolin-1-ium?
2-methyl-1-[2,4,6-trimethyl-3-(1-propan-2-ylpyrazol-3-yl)phenyl]quinolin-1-ium has a molecular weight of 370.52 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2,4,6-trimethyl-3-(1-propan-2-ylpyrazol-3-yl)phenyl]quinolin-1-ium is sourced from PubChem (CID 170396955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).