N-[(1-hexadecyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine bromide

C21H40BrN3O — CID 137240543

IUPACN-[(1-hexadecyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine bromide
SMILESCCCCCCCCCCCCCCCCn1cc[n+](C)c1C=NO.[Br-]
InChIInChI=1S/C21H39N3O.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-19-18-23(2)21(24)20-22-25;/h18-20H,3-17H2,1-2H3;1H
InChIKeyOSMSSWGEOIOLCQ-UHFFFAOYSA-N
MW430.48 g/mol
LogP2.61
Rot. Bonds16

About N-[(1-hexadecyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine bromide

N-[(1-hexadecyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine bromide (PubChem CID 137240543) has the molecular formula C21H40BrN3O and a molecular weight of 430.48 g/mol. Its IUPAC name is N-[(1-hexadecyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine bromide.

Molecular Properties

Compound NameN-[(1-hexadecyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine bromide
PubChem CID137240543
Molecular FormulaC21H40BrN3O
Molecular Weight430.48 g/mol
Exact Mass429.24
IUPAC NameN-[(1-hexadecyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine bromide
SMILESCCCCCCCCCCCCCCCCn1cc[n+](C)c1C=NO.[Br-]
InChIInChI=1S/C21H39N3O.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-19-18-23(2)21(24)20-22-25;/h18-20H,3-17H2,1-2H3;1H
InChIKeyOSMSSWGEOIOLCQ-UHFFFAOYSA-N
XLogP2.61
TPSA41.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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

N-[(1-methyl-3-tetradecylimidazol-1-ium-2-yl)methylidene]hydroxylamine
CID 137240541
N-[(1-methyl-3-pentylimidazol-1-ium-2-yl)methylidene]hydroxylamine iodide
CID 144831504
(NZ)-N-[[1-[6-[2-[(Z)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]hexyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine dibromide
CID 135678169
(NZ)-N-[(1-hex-5-ynyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine chloride
CID 135770425
(NZ)-N-[[1-[(E)-4-[2-[(Z)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]but-2-enyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine
CID 135589978
(NE)-N-[[1-(ethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine
CID 135705450
1-dodecyl-2,3-dimethylimidazol-3-ium bromide
CID 87228975
(NE)-N-[(1-benzyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine
CID 135524592
N-methyl-N-[(E)-[1-methyl-3-[5-[3-methyl-2-[(E)-[methyl(phenyl)hydrazinylidene]methyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]methylideneamino]aniline dibromide
CID 87454847
2-heptadecyl-1-methyl-3-pentadecylimidazol-1-ium
CID 87807289
1-methyl-3-nonyl-2-undecylimidazol-1-ium
CID 87809117
2-hexadecyl-1-methyl-3-nonadecylimidazol-1-ium
CID 87806315

Frequently Asked Questions

What is the IUPAC name of N-[(1-hexadecyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine bromide?
The IUPAC name of N-[(1-hexadecyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine bromide (CID 137240543) is N-[(1-hexadecyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine bromide.
What is the SMILES notation for N-[(1-hexadecyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine bromide?
The canonical SMILES for N-[(1-hexadecyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine bromide is CCCCCCCCCCCCCCCCn1cc[n+](C)c1C=NO.[Br-].
What is the InChIKey of N-[(1-hexadecyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine bromide?
The InChIKey is OSMSSWGEOIOLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-19-18-23(2)21(24)20-22-25;/h18-20H,3-17H2,1-2H3;1H.
What are the key properties of N-[(1-hexadecyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine bromide?
N-[(1-hexadecyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine bromide has a molecular weight of 430.48 g/mol, XLogP of 2.61, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hexadecyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine bromide is sourced from PubChem (CID 137240543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).