6-dodecyl-2,2,4-trimethyl-1H-quinolin-1-ium

C24H40N+ — CID 22012809

IUPAC6-dodecyl-2,2,4-trimethyl-1H-quinolin-1-ium
SMILESCCCCCCCCCCCCc1ccc2c(c1)C(C)=CC(C)(C)[NH2+]2
InChIInChI=1S/C24H39N/c1-5-6-7-8-9-10-11-12-13-14-15-21-16-17-23-22(18-21)20(2)19-24(3,4)25-23/h16-19,25H,5-15H2,1-4H3/p+1
InChIKeyDOFLWDGGNKBGSL-UHFFFAOYSA-O
MW342.59 g/mol
LogP6.54
Rot. Bonds11

About 6-dodecyl-2,2,4-trimethyl-1H-quinolin-1-ium

6-dodecyl-2,2,4-trimethyl-1H-quinolin-1-ium (PubChem CID 22012809) has the molecular formula C24H40N+ and a molecular weight of 342.59 g/mol. Its IUPAC name is 6-dodecyl-2,2,4-trimethyl-1H-quinolin-1-ium.

Molecular Properties

Compound Name6-dodecyl-2,2,4-trimethyl-1H-quinolin-1-ium
PubChem CID22012809
Molecular FormulaC24H40N+
Molecular Weight342.59 g/mol
Exact Mass342.32
IUPAC Name6-dodecyl-2,2,4-trimethyl-1H-quinolin-1-ium
SMILESCCCCCCCCCCCCc1ccc2c(c1)C(C)=CC(C)(C)[NH2+]2
InChIInChI=1S/C24H39N/c1-5-6-7-8-9-10-11-12-13-14-15-21-16-17-23-22(18-21)20(2)19-24(3,4)25-23/h16-19,25H,5-15H2,1-4H3/p+1
InChIKeyDOFLWDGGNKBGSL-UHFFFAOYSA-O
XLogP6.54
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.59
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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6-decyl-2-(6-decylazulen-2-yl)azulene
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Frequently Asked Questions

What is the IUPAC name of 6-dodecyl-2,2,4-trimethyl-1H-quinolin-1-ium?
The IUPAC name of 6-dodecyl-2,2,4-trimethyl-1H-quinolin-1-ium (CID 22012809) is 6-dodecyl-2,2,4-trimethyl-1H-quinolin-1-ium.
What is the SMILES notation for 6-dodecyl-2,2,4-trimethyl-1H-quinolin-1-ium?
The canonical SMILES for 6-dodecyl-2,2,4-trimethyl-1H-quinolin-1-ium is CCCCCCCCCCCCc1ccc2c(c1)C(C)=CC(C)(C)[NH2+]2.
What is the InChIKey of 6-dodecyl-2,2,4-trimethyl-1H-quinolin-1-ium?
The InChIKey is DOFLWDGGNKBGSL-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H39N/c1-5-6-7-8-9-10-11-12-13-14-15-21-16-17-23-22(18-21)20(2)19-24(3,4)25-23/h16-19,25H,5-15H2,1-4H3/p+1.
What are the key properties of 6-dodecyl-2,2,4-trimethyl-1H-quinolin-1-ium?
6-dodecyl-2,2,4-trimethyl-1H-quinolin-1-ium has a molecular weight of 342.59 g/mol, XLogP of 6.54, 11 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dodecyl-2,2,4-trimethyl-1H-quinolin-1-ium is sourced from PubChem (CID 22012809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).