1-aminooctadecyl nitrate

C18H38N2O3 — CID 174904114

IUPAC1-aminooctadecyl nitrate
SMILESCCCCCCCCCCCCCCCCCC(N)O[N+](=O)[O-]
InChIInChI=1S/C18H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)23-20(21)22/h18H,2-17,19H2,1H3
InChIKeyLIEDRYROAWFNSD-UHFFFAOYSA-N
MW330.51 g/mol
LogP5.74
Rot. Bonds18

About 1-aminooctadecyl nitrate

1-aminooctadecyl nitrate (PubChem CID 174904114) has the molecular formula C18H38N2O3 and a molecular weight of 330.51 g/mol. Its IUPAC name is 1-aminooctadecyl nitrate.

Molecular Properties

Compound Name1-aminooctadecyl nitrate
PubChem CID174904114
Molecular FormulaC18H38N2O3
Molecular Weight330.51 g/mol
Exact Mass330.29
IUPAC Name1-aminooctadecyl nitrate
SMILESCCCCCCCCCCCCCCCCCC(N)O[N+](=O)[O-]
InChIInChI=1S/C18H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)23-20(21)22/h18H,2-17,19H2,1H3
InChIKeyLIEDRYROAWFNSD-UHFFFAOYSA-N
XLogP5.74
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

1-aminododecyl nitrate
CID 174374802
undecan-6-yl nitrate
CID 91750842
1-iodooctyl nitrate
CID 87604424
(3S)-2-nitroundecan-3-ol
CID 57066249
2-nitrodecan-3-ol
CID 11629807
bis(1-aminodecyl) oxalate
CID 174693733
1,2-dihydroxyundecan-3-yl nitrate
CID 15167145
7-nitrohexadecane
CID 87201115
O-(1-aminoheptyl)hydroxylamine
CID 89080647
6-nitrododecane
CID 11095997
9-nitrooctadecane
CID 87201118
2-nitropentadecane
CID 87201105

Frequently Asked Questions

What is the IUPAC name of 1-aminooctadecyl nitrate?
The IUPAC name of 1-aminooctadecyl nitrate (CID 174904114) is 1-aminooctadecyl nitrate.
What is the SMILES notation for 1-aminooctadecyl nitrate?
The canonical SMILES for 1-aminooctadecyl nitrate is CCCCCCCCCCCCCCCCCC(N)O[N+](=O)[O-].
What is the InChIKey of 1-aminooctadecyl nitrate?
The InChIKey is LIEDRYROAWFNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)23-20(21)22/h18H,2-17,19H2,1H3.
What are the key properties of 1-aminooctadecyl nitrate?
1-aminooctadecyl nitrate has a molecular weight of 330.51 g/mol, XLogP of 5.74, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminooctadecyl nitrate is sourced from PubChem (CID 174904114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).