azanium 5-nitrododecan-4-one

C12H27N2O3+ — CID 21447408

IUPACazanium 5-nitrododecan-4-one
SMILESCCCCCCCC(C(=O)CCC)[N+](=O)[O-].[NH4+]
InChIInChI=1S/C12H23NO3.H3N/c1-3-5-6-7-8-10-11(13(15)16)12(14)9-4-2;/h11H,3-10H2,1-2H3;1H3/p+1
InChIKeyBHGDCEOEILZGRN-UHFFFAOYSA-O
MW247.36 g/mol
LogP3.74
Rot. Bonds10

About azanium 5-nitrododecan-4-one

azanium 5-nitrododecan-4-one (PubChem CID 21447408) has the molecular formula C12H27N2O3+ and a molecular weight of 247.36 g/mol. Its IUPAC name is azanium 5-nitrododecan-4-one.

Molecular Properties

Compound Nameazanium 5-nitrododecan-4-one
PubChem CID21447408
Molecular FormulaC12H27N2O3+
Molecular Weight247.36 g/mol
Exact Mass247.20
IUPAC Nameazanium 5-nitrododecan-4-one
SMILESCCCCCCCC(C(=O)CCC)[N+](=O)[O-].[NH4+]
InChIInChI=1S/C12H23NO3.H3N/c1-3-5-6-7-8-10-11(13(15)16)12(14)9-4-2;/h11H,3-10H2,1-2H3;1H3/p+1
InChIKeyBHGDCEOEILZGRN-UHFFFAOYSA-O
XLogP3.74
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-nitrooctadecan-9-one
CID 174715744
4-nitrononan-3-one
CID 13140430
2-nitroheptanoic acid
CID 22237024
barium(2+);hydride;4-nitrodecan-5-one
CID 173462508
6-nitro-1-phenyldodecan-5-one
CID 46848520
2-nitrohexanoic acid
CID 57436977
5-ethylundecan-4-one
CID 11687075
2-nitrodecan-3-one
CID 13130340
12-nitroicosanoic acid
CID 89267062
7-nitrohexadecane
CID 87201115
9-nitrooctadecane
CID 87201118
6-nitrododecane
CID 11095997

Frequently Asked Questions

What is the IUPAC name of azanium 5-nitrododecan-4-one?
The IUPAC name of azanium 5-nitrododecan-4-one (CID 21447408) is azanium 5-nitrododecan-4-one.
What is the SMILES notation for azanium 5-nitrododecan-4-one?
The canonical SMILES for azanium 5-nitrododecan-4-one is CCCCCCCC(C(=O)CCC)[N+](=O)[O-].[NH4+].
What is the InChIKey of azanium 5-nitrododecan-4-one?
The InChIKey is BHGDCEOEILZGRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H23NO3.H3N/c1-3-5-6-7-8-10-11(13(15)16)12(14)9-4-2;/h11H,3-10H2,1-2H3;1H3/p+1.
What are the key properties of azanium 5-nitrododecan-4-one?
azanium 5-nitrododecan-4-one has a molecular weight of 247.36 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 5-nitrododecan-4-one is sourced from PubChem (CID 21447408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).