acetic acid;hydrogen peroxide;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline

C22H24N2O5 — CID 157442329

IUPACacetic acid;hydrogen peroxide;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline
SMILESCC(=O)O.Cc1ccc2c(ccc[n+]2[O-])c1.Cc1ccc2ncccc2c1.OO
InChIInChI=1S/C10H9NO.C10H9N.C2H4O2.H2O2/c1-8-4-5-10-9(7-8)3-2-6-11(10)12;1-8-4-5-10-9(7-8)3-2-6-11-10;1-2(3)4;1-2/h2-7H,1H3;2-7H,1H3;1H3,(H,3,4);1-2H
InChIKeyDLVCMJYCRLFJML-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.43
Rot. Bonds

About acetic acid;hydrogen peroxide;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline

acetic acid;hydrogen peroxide;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline (PubChem CID 157442329) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is acetic acid;hydrogen peroxide;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline.

Molecular Properties

Compound Nameacetic acid;hydrogen peroxide;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline
PubChem CID157442329
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Nameacetic acid;hydrogen peroxide;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline
SMILESCC(=O)O.Cc1ccc2c(ccc[n+]2[O-])c1.Cc1ccc2ncccc2c1.OO
InChIInChI=1S/C10H9NO.C10H9N.C2H4O2.H2O2/c1-8-4-5-10-9(7-8)3-2-6-11(10)12;1-8-4-5-10-9(7-8)3-2-6-11-10;1-2(3)4;1-2/h2-7H,1H3;2-7H,1H3;1H3,(H,3,4);1-2H
InChIKeyDLVCMJYCRLFJML-UHFFFAOYSA-N
XLogP4.43
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enedioic acid;bis(6-methylquinoline)
CID 139196250
6-methylquinoline
CID 7059
iodoethane;6-methylquinoline
CID 160581758
4-methylpyridine;6-methylquinoline
CID 142243578
acetic acid;quinoline
CID 67159702
ethane;quinoline-6-carboxylic acid
CID 91364452
ethane;6-methylisoquinoline;6-methylquinoline
CID 142912911
2-(4-methylphenyl)-1-quinolin-6-ylethanone
CID 63096314
2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone
CID 159254777
6-(3-methylphenyl)quinoline
CID 4185278
CID 174778702
CID 174778702
carbonic acid;quinoline
CID 23206844

Frequently Asked Questions

What is the IUPAC name of acetic acid;hydrogen peroxide;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline?
The IUPAC name of acetic acid;hydrogen peroxide;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline (CID 157442329) is acetic acid;hydrogen peroxide;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline.
What is the SMILES notation for acetic acid;hydrogen peroxide;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline?
The canonical SMILES for acetic acid;hydrogen peroxide;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline is CC(=O)O.Cc1ccc2c(ccc[n+]2[O-])c1.Cc1ccc2ncccc2c1.OO.
What is the InChIKey of acetic acid;hydrogen peroxide;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline?
The InChIKey is DLVCMJYCRLFJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO.C10H9N.C2H4O2.H2O2/c1-8-4-5-10-9(7-8)3-2-6-11(10)12;1-8-4-5-10-9(7-8)3-2-6-11-10;1-2(3)4;1-2/h2-7H,1H3;2-7H,1H3;1H3,(H,3,4);1-2H.
What are the key properties of acetic acid;hydrogen peroxide;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline?
acetic acid;hydrogen peroxide;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline has a molecular weight of 396.44 g/mol, XLogP of 4.43, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;hydrogen peroxide;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline is sourced from PubChem (CID 157442329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).