1-(hydroxyamino)-16-[1-(2-methylpentylidene)aziridin-1-ium-2-yl]hexadecan-1-ol

C24H49N2O2+ — CID 91378737

IUPAC1-(hydroxyamino)-16-[1-(2-methylpentylidene)aziridin-1-ium-2-yl]hexadecan-1-ol
SMILESCCCC(C)/C=[N+]1\CC1CCCCCCCCCCCCCCCC(O)NO
InChIInChI=1S/C24H49N2O2/c1-3-17-22(2)20-26-21-23(26)18-15-13-11-9-7-5-4-6-8-10-12-14-16-19-24(27)25-28/h20,22-25,27-28H,3-19,21H2,1-2H3/q+1/b26-20+
InChIKeyHYENKWCCCDRFAI-LHLOQNFPSA-N
MW397.67 g/mol
LogP6.04
Rot. Bonds20

About 1-(hydroxyamino)-16-[1-(2-methylpentylidene)aziridin-1-ium-2-yl]hexadecan-1-ol

1-(hydroxyamino)-16-[1-(2-methylpentylidene)aziridin-1-ium-2-yl]hexadecan-1-ol (PubChem CID 91378737) has the molecular formula C24H49N2O2+ and a molecular weight of 397.67 g/mol. Its IUPAC name is 1-(hydroxyamino)-16-[1-(2-methylpentylidene)aziridin-1-ium-2-yl]hexadecan-1-ol.

Molecular Properties

Compound Name1-(hydroxyamino)-16-[1-(2-methylpentylidene)aziridin-1-ium-2-yl]hexadecan-1-ol
PubChem CID91378737
Molecular FormulaC24H49N2O2+
Molecular Weight397.67 g/mol
Exact Mass397.38
IUPAC Name1-(hydroxyamino)-16-[1-(2-methylpentylidene)aziridin-1-ium-2-yl]hexadecan-1-ol
SMILESCCCC(C)/C=[N+]1\CC1CCCCCCCCCCCCCCCC(O)NO
InChIInChI=1S/C24H49N2O2/c1-3-17-22(2)20-26-21-23(26)18-15-13-11-9-7-5-4-6-8-10-12-14-16-19-24(27)25-28/h20,22-25,27-28H,3-19,21H2,1-2H3/q+1/b26-20+
InChIKeyHYENKWCCCDRFAI-LHLOQNFPSA-N
XLogP6.04
TPSA55.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.67
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

17-(hydroxyamino)heptadecane-1,1,17-triol
CID 123788893
N-hexadecan-2-ylhydroxylamine
CID 54390562
1-(pentylamino)dodecan-1-ol
CID 88518034
1-(ethylamino)tetradecan-1-ol
CID 88518024
1-(hexadecylamino)docosan-1-ol
CID 88518088
1-(1-hydroxyethylamino)hexan-1-ol
CID 57293401
1-(octylamino)dodecan-1-ol
CID 88518081
1-(propylamino)dodecan-1-ol
CID 88518023
1-(propylamino)nonan-1-ol
CID 88518015
(E)-3,5-dimethyloct-3-en-2-ol
CID 87272540
1-(butylamino)dodecan-1-ol
CID 88517958
1-(butylamino)heptan-1-ol
CID 88518025

Frequently Asked Questions

What is the IUPAC name of 1-(hydroxyamino)-16-[1-(2-methylpentylidene)aziridin-1-ium-2-yl]hexadecan-1-ol?
The IUPAC name of 1-(hydroxyamino)-16-[1-(2-methylpentylidene)aziridin-1-ium-2-yl]hexadecan-1-ol (CID 91378737) is 1-(hydroxyamino)-16-[1-(2-methylpentylidene)aziridin-1-ium-2-yl]hexadecan-1-ol.
What is the SMILES notation for 1-(hydroxyamino)-16-[1-(2-methylpentylidene)aziridin-1-ium-2-yl]hexadecan-1-ol?
The canonical SMILES for 1-(hydroxyamino)-16-[1-(2-methylpentylidene)aziridin-1-ium-2-yl]hexadecan-1-ol is CCCC(C)/C=[N+]1\CC1CCCCCCCCCCCCCCCC(O)NO.
What is the InChIKey of 1-(hydroxyamino)-16-[1-(2-methylpentylidene)aziridin-1-ium-2-yl]hexadecan-1-ol?
The InChIKey is HYENKWCCCDRFAI-LHLOQNFPSA-N. The full InChI is InChI=1S/C24H49N2O2/c1-3-17-22(2)20-26-21-23(26)18-15-13-11-9-7-5-4-6-8-10-12-14-16-19-24(27)25-28/h20,22-25,27-28H,3-19,21H2,1-2H3/q+1/b26-20+.
What are the key properties of 1-(hydroxyamino)-16-[1-(2-methylpentylidene)aziridin-1-ium-2-yl]hexadecan-1-ol?
1-(hydroxyamino)-16-[1-(2-methylpentylidene)aziridin-1-ium-2-yl]hexadecan-1-ol has a molecular weight of 397.67 g/mol, XLogP of 6.04, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxyamino)-16-[1-(2-methylpentylidene)aziridin-1-ium-2-yl]hexadecan-1-ol is sourced from PubChem (CID 91378737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).