methylidene-[(2R)-2-methyl-4-oxo-3,3-diphenylhexyl]-(2-nitrooxyethyl)azanium

C22H27N2O4+ — CID 164732610

IUPACmethylidene-[(2R)-2-methyl-4-oxo-3,3-diphenylhexyl]-(2-nitrooxyethyl)azanium
SMILESC=[N+](CCO[N+](=O)[O-])C[C@H](C)C(C(=O)CC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27N2O4/c1-4-21(25)22(19-11-7-5-8-12-19,20-13-9-6-10-14-20)18(2)17-23(3)15-16-28-24(26)27/h5-14,18H,3-4,15-17H2,1-2H3/q+1/t18-/m0/s1
InChIKeyZHKIPDRZUILOFH-SFHVURJKSA-N
MW383.47 g/mol
LogP3.51
Rot. Bonds11

About methylidene-[(2R)-2-methyl-4-oxo-3,3-diphenylhexyl]-(2-nitrooxyethyl)azanium

methylidene-[(2R)-2-methyl-4-oxo-3,3-diphenylhexyl]-(2-nitrooxyethyl)azanium (PubChem CID 164732610) has the molecular formula C22H27N2O4+ and a molecular weight of 383.47 g/mol. Its IUPAC name is methylidene-[(2R)-2-methyl-4-oxo-3,3-diphenylhexyl]-(2-nitrooxyethyl)azanium.

Molecular Properties

Compound Namemethylidene-[(2R)-2-methyl-4-oxo-3,3-diphenylhexyl]-(2-nitrooxyethyl)azanium
PubChem CID164732610
Molecular FormulaC22H27N2O4+
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Namemethylidene-[(2R)-2-methyl-4-oxo-3,3-diphenylhexyl]-(2-nitrooxyethyl)azanium
SMILESC=[N+](CCO[N+](=O)[O-])C[C@H](C)C(C(=O)CC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27N2O4/c1-4-21(25)22(19-11-7-5-8-12-19,20-13-9-6-10-14-20)18(2)17-23(3)15-16-28-24(26)27/h5-14,18H,3-4,15-17H2,1-2H3/q+1/t18-/m0/s1
InChIKeyZHKIPDRZUILOFH-SFHVURJKSA-N
XLogP3.51
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[methyl-[(2S)-2-methyl-4-oxo-3,3-diphenylhexyl]amino]ethyl nitrate
CID 154665941
6-(dimethylamino)-5-methyl-4,4-diphenylhexan-3-one;methanol;pyridine
CID 175330343
2-nitro-1-phenylpropane-1,1-diol
CID 67839406
1,1-dihydroxy-1-phenylbutan-2-one
CID 162740160
2,2-diphenylpentan-3-one
CID 70793023
propanoate;trimethyl(trityl)phosphanium
CID 18355979
4-amino-4-phenylhexan-3-one
CID 67459117
4-ethyl-4-phenylhexan-3-one
CID 63083231
nitro 2-bromo-2-phenylbutanoate
CID 18950606
propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate
CID 125473919
N,N-dimethyl-5-oxo-4,4-diphenylheptan-2-amine oxide
CID 610077
(1-amino-2-oxo-1-phenylbutyl) hypochlorite
CID 151805316

Frequently Asked Questions

What is the IUPAC name of methylidene-[(2R)-2-methyl-4-oxo-3,3-diphenylhexyl]-(2-nitrooxyethyl)azanium?
The IUPAC name of methylidene-[(2R)-2-methyl-4-oxo-3,3-diphenylhexyl]-(2-nitrooxyethyl)azanium (CID 164732610) is methylidene-[(2R)-2-methyl-4-oxo-3,3-diphenylhexyl]-(2-nitrooxyethyl)azanium.
What is the SMILES notation for methylidene-[(2R)-2-methyl-4-oxo-3,3-diphenylhexyl]-(2-nitrooxyethyl)azanium?
The canonical SMILES for methylidene-[(2R)-2-methyl-4-oxo-3,3-diphenylhexyl]-(2-nitrooxyethyl)azanium is C=[N+](CCO[N+](=O)[O-])C[C@H](C)C(C(=O)CC)(c1ccccc1)c1ccccc1.
What is the InChIKey of methylidene-[(2R)-2-methyl-4-oxo-3,3-diphenylhexyl]-(2-nitrooxyethyl)azanium?
The InChIKey is ZHKIPDRZUILOFH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27N2O4/c1-4-21(25)22(19-11-7-5-8-12-19,20-13-9-6-10-14-20)18(2)17-23(3)15-16-28-24(26)27/h5-14,18H,3-4,15-17H2,1-2H3/q+1/t18-/m0/s1.
What are the key properties of methylidene-[(2R)-2-methyl-4-oxo-3,3-diphenylhexyl]-(2-nitrooxyethyl)azanium?
methylidene-[(2R)-2-methyl-4-oxo-3,3-diphenylhexyl]-(2-nitrooxyethyl)azanium has a molecular weight of 383.47 g/mol, XLogP of 3.51, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylidene-[(2R)-2-methyl-4-oxo-3,3-diphenylhexyl]-(2-nitrooxyethyl)azanium is sourced from PubChem (CID 164732610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).