N-[2-(3-hexadecylimidazol-1-ium-1-yl)ethylidene]hydroxylamine

C21H40N3O+ — CID 73345085

IUPACN-[2-(3-hexadecylimidazol-1-ium-1-yl)ethylidene]hydroxylamine
SMILESCCCCCCCCCCCCCCCCn1cc[n+](CC=NO)c1
InChIInChI=1S/C21H39N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23-19-20-24(21-23)18-16-22-25/h16,19-21H,2-15,17-18H2,1H3/p+1
InChIKeyYKRNNVXGGHJZBQ-UHFFFAOYSA-O
MW350.57 g/mol
LogP5.72
Rot. Bonds17

About N-[2-(3-hexadecylimidazol-1-ium-1-yl)ethylidene]hydroxylamine

N-[2-(3-hexadecylimidazol-1-ium-1-yl)ethylidene]hydroxylamine (PubChem CID 73345085) has the molecular formula C21H40N3O+ and a molecular weight of 350.57 g/mol. Its IUPAC name is N-[2-(3-hexadecylimidazol-1-ium-1-yl)ethylidene]hydroxylamine.

Molecular Properties

Compound NameN-[2-(3-hexadecylimidazol-1-ium-1-yl)ethylidene]hydroxylamine
PubChem CID73345085
Molecular FormulaC21H40N3O+
Molecular Weight350.57 g/mol
Exact Mass350.32
IUPAC NameN-[2-(3-hexadecylimidazol-1-ium-1-yl)ethylidene]hydroxylamine
SMILESCCCCCCCCCCCCCCCCn1cc[n+](CC=NO)c1
InChIInChI=1S/C21H39N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23-19-20-24(21-23)18-16-22-25/h16,19-21H,2-15,17-18H2,1H3/p+1
InChIKeyYKRNNVXGGHJZBQ-UHFFFAOYSA-O
XLogP5.72
TPSA41.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.57
LogP ≤ 55.72
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

1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1-propyl-3-undecylimidazol-1-ium
CID 87807956
2-(3-heptadecylimidazol-1-ium-1-yl)acetic acid
CID 132547918
2-(3-undecylimidazol-1-ium-1-yl)acetic acid
CID 132547916
1,3-dioctylimidazol-1-ium bromide
CID 141246153
1,3-dioctylimidazol-1-ium fluoride
CID 141499000

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hexadecylimidazol-1-ium-1-yl)ethylidene]hydroxylamine?
The IUPAC name of N-[2-(3-hexadecylimidazol-1-ium-1-yl)ethylidene]hydroxylamine (CID 73345085) is N-[2-(3-hexadecylimidazol-1-ium-1-yl)ethylidene]hydroxylamine.
What is the SMILES notation for N-[2-(3-hexadecylimidazol-1-ium-1-yl)ethylidene]hydroxylamine?
The canonical SMILES for N-[2-(3-hexadecylimidazol-1-ium-1-yl)ethylidene]hydroxylamine is CCCCCCCCCCCCCCCCn1cc[n+](CC=NO)c1.
What is the InChIKey of N-[2-(3-hexadecylimidazol-1-ium-1-yl)ethylidene]hydroxylamine?
The InChIKey is YKRNNVXGGHJZBQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H39N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23-19-20-24(21-23)18-16-22-25/h16,19-21H,2-15,17-18H2,1H3/p+1.
What are the key properties of N-[2-(3-hexadecylimidazol-1-ium-1-yl)ethylidene]hydroxylamine?
N-[2-(3-hexadecylimidazol-1-ium-1-yl)ethylidene]hydroxylamine has a molecular weight of 350.57 g/mol, XLogP of 5.72, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hexadecylimidazol-1-ium-1-yl)ethylidene]hydroxylamine is sourced from PubChem (CID 73345085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).