dimethoxy(oxo)azanium;N-octadecyloctadecan-1-amine

C38H81N2O3+ — CID 173258658

IUPACdimethoxy(oxo)azanium;N-octadecyloctadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCC.CO[N+](=O)OC
InChIInChI=1S/C36H75N.C2H6NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-3(4)6-2/h37H,3-36H2,1-2H3;1-2H3/q;+1
InChIKeyRGVVBVMKEIYLER-UHFFFAOYSA-N
MW614.08 g/mol
LogP12.99
Rot. Bonds36

About dimethoxy(oxo)azanium;N-octadecyloctadecan-1-amine

dimethoxy(oxo)azanium;N-octadecyloctadecan-1-amine (PubChem CID 173258658) has the molecular formula C38H81N2O3+ and a molecular weight of 614.08 g/mol. Its IUPAC name is dimethoxy(oxo)azanium;N-octadecyloctadecan-1-amine.

Molecular Properties

Compound Namedimethoxy(oxo)azanium;N-octadecyloctadecan-1-amine
PubChem CID173258658
Molecular FormulaC38H81N2O3+
Molecular Weight614.08 g/mol
Exact Mass613.62
IUPAC Namedimethoxy(oxo)azanium;N-octadecyloctadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCC.CO[N+](=O)OC
InChIInChI=1S/C36H75N.C2H6NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-3(4)6-2/h37H,3-36H2,1-2H3;1-2H3/q;+1
InChIKeyRGVVBVMKEIYLER-UHFFFAOYSA-N
XLogP12.99
TPSA50.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.08
LogP ≤ 512.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-hexyltridecan-1-amine
CID 87659278
octane;N-octylnonan-1-amine
CID 145152206
N-undecyltetradecan-1-amine
CID 166059375
N,N'-diheptyldecane-1,10-diamine
CID 3028161
N,N'-diheptylhexane-1,6-diamine
CID 3028571
N-docosyldocosan-1-amine;hydrochloride
CID 173181498
N,N'-di(nonyl)ethane-1,2-diamine
CID 151189669
N-butyltetradecan-1-amine
CID 3548872
methane;N-octyloctan-1-amine
CID 87294693
N-hexylhexan-1-amine;hydrochloride
CID 519999
N-octylnonan-1-amine;hydrochloride
CID 90480847
sulfanium;N-decyldecan-1-amine;chloride
CID 158756952

Frequently Asked Questions

What is the IUPAC name of dimethoxy(oxo)azanium;N-octadecyloctadecan-1-amine?
The IUPAC name of dimethoxy(oxo)azanium;N-octadecyloctadecan-1-amine (CID 173258658) is dimethoxy(oxo)azanium;N-octadecyloctadecan-1-amine.
What is the SMILES notation for dimethoxy(oxo)azanium;N-octadecyloctadecan-1-amine?
The canonical SMILES for dimethoxy(oxo)azanium;N-octadecyloctadecan-1-amine is CCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCC.CO[N+](=O)OC.
What is the InChIKey of dimethoxy(oxo)azanium;N-octadecyloctadecan-1-amine?
The InChIKey is RGVVBVMKEIYLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H75N.C2H6NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-3(4)6-2/h37H,3-36H2,1-2H3;1-2H3/q;+1.
What are the key properties of dimethoxy(oxo)azanium;N-octadecyloctadecan-1-amine?
dimethoxy(oxo)azanium;N-octadecyloctadecan-1-amine has a molecular weight of 614.08 g/mol, XLogP of 12.99, 36 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethoxy(oxo)azanium;N-octadecyloctadecan-1-amine is sourced from PubChem (CID 173258658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).