N-hexyl-1-methyl-8-phenylquinolin-1-ium-4-amine;methanesulfonate

C23H30N2O3S — CID 11742533

IUPACN-hexyl-1-methyl-8-phenylquinolin-1-ium-4-amine;methanesulfonate
SMILESCCCCCCNc1cc[n+](C)c2c(-c3ccccc3)cccc12.CS(=O)(=O)[O-]
InChIInChI=1S/C22H26N2.CH4O3S/c1-3-4-5-9-16-23-21-15-17-24(2)22-19(13-10-14-20(21)22)18-11-7-6-8-12-18;1-5(2,3)4/h6-8,10-15,17H,3-5,9,16H2,1-2H3;1H3,(H,2,3,4)
InChIKeyFYXYLHQVXSSBSL-UHFFFAOYSA-N
MW414.57 g/mol
LogP4.48
Rot. Bonds7

About N-hexyl-1-methyl-8-phenylquinolin-1-ium-4-amine;methanesulfonate

N-hexyl-1-methyl-8-phenylquinolin-1-ium-4-amine;methanesulfonate (PubChem CID 11742533) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is N-hexyl-1-methyl-8-phenylquinolin-1-ium-4-amine;methanesulfonate.

Molecular Properties

Compound NameN-hexyl-1-methyl-8-phenylquinolin-1-ium-4-amine;methanesulfonate
PubChem CID11742533
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC NameN-hexyl-1-methyl-8-phenylquinolin-1-ium-4-amine;methanesulfonate
SMILESCCCCCCNc1cc[n+](C)c2c(-c3ccccc3)cccc12.CS(=O)(=O)[O-]
InChIInChI=1S/C22H26N2.CH4O3S/c1-3-4-5-9-16-23-21-15-17-24(2)22-19(13-10-14-20(21)22)18-11-7-6-8-12-18;1-5(2,3)4/h6-8,10-15,17H,3-5,9,16H2,1-2H3;1H3,(H,2,3,4)
InChIKeyFYXYLHQVXSSBSL-UHFFFAOYSA-N
XLogP4.48
TPSA73.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N-hexyl-1-methyl-8-phenylquinolin-1-ium-4-amine;methanesulfonate?
The IUPAC name of N-hexyl-1-methyl-8-phenylquinolin-1-ium-4-amine;methanesulfonate (CID 11742533) is N-hexyl-1-methyl-8-phenylquinolin-1-ium-4-amine;methanesulfonate.
What is the SMILES notation for N-hexyl-1-methyl-8-phenylquinolin-1-ium-4-amine;methanesulfonate?
The canonical SMILES for N-hexyl-1-methyl-8-phenylquinolin-1-ium-4-amine;methanesulfonate is CCCCCCNc1cc[n+](C)c2c(-c3ccccc3)cccc12.CS(=O)(=O)[O-].
What is the InChIKey of N-hexyl-1-methyl-8-phenylquinolin-1-ium-4-amine;methanesulfonate?
The InChIKey is FYXYLHQVXSSBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2.CH4O3S/c1-3-4-5-9-16-23-21-15-17-24(2)22-19(13-10-14-20(21)22)18-11-7-6-8-12-18;1-5(2,3)4/h6-8,10-15,17H,3-5,9,16H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of N-hexyl-1-methyl-8-phenylquinolin-1-ium-4-amine;methanesulfonate?
N-hexyl-1-methyl-8-phenylquinolin-1-ium-4-amine;methanesulfonate has a molecular weight of 414.57 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-1-methyl-8-phenylquinolin-1-ium-4-amine;methanesulfonate is sourced from PubChem (CID 11742533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).