(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

C14H20N6O2+2 — CID 135589978

IUPAC(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
SMILESC[n+]1ccn(C/C=C/Cn2cc[n+](C)c2/C=N\O)c1/C=N\O
InChIInChI=1S/C14H18N6O2/c1-17-7-9-19(13(17)11-15-21)5-3-4-6-20-10-8-18(2)14(20)12-16-22/h3-4,7-12H,5-6H2,1-2H3/p+2/b4-3+
InChIKeyKREHTVLLEPUFBG-ONEGZZNKSA-P
MW304.35 g/mol
LogP-0.19
Rot. Bonds6

About (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

(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 (PubChem CID 135589978) has the molecular formula C14H20N6O2+2 and a molecular weight of 304.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135589978
Molecular FormulaC14H20N6O2+2
Molecular Weight304.35 g/mol
Exact Mass304.16
IUPAC Name(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
SMILESC[n+]1ccn(C/C=C/Cn2cc[n+](C)c2/C=N\O)c1/C=N\O
InChIInChI=1S/C14H18N6O2/c1-17-7-9-19(13(17)11-15-21)5-3-4-6-20-10-8-18(2)14(20)12-16-22/h3-4,7-12H,5-6H2,1-2H3/p+2/b4-3+
InChIKeyKREHTVLLEPUFBG-ONEGZZNKSA-P
XLogP-0.19
TPSA82.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

(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
(NE)-N-[[1-(ethoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine
CID 135705450
(NE)-N-[(1-benzyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine
CID 135524592
N-[(1-methyl-3-pentylimidazol-1-ium-2-yl)methylidene]hydroxylamine iodide
CID 144831504
N-[(1-methyl-3-tetradecylimidazol-1-ium-2-yl)methylidene]hydroxylamine
CID 137240541
N-[(1-hexadecyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine bromide
CID 137240543
(NE)-N-[[1-methyl-3-(3-methylbut-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135705465
(NZ)-N-[[1-methyl-3-[[(Z)-pent-2-enoxy]methyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135612730
(NZ)-N-[[1-methyl-3-(3-methylpentan-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine
CID 135764780
(NZ)-N-[(1-hex-5-ynyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine chloride
CID 135770425
(NZ)-N-[[1-(3,3-dimethylbutan-2-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
CID 135770186
(NE)-N-[[1-methyl-3-(3-methylbut-3-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135705467

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[n+]1ccn(C/C=C/Cn2cc[n+](C)c2/C=N\O)c1/C=N\O.
What is the InChIKey of (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?
The InChIKey is KREHTVLLEPUFBG-ONEGZZNKSA-P. The full InChI is InChI=1S/C14H18N6O2/c1-17-7-9-19(13(17)11-15-21)5-3-4-6-20-10-8-18(2)14(20)12-16-22/h3-4,7-12H,5-6H2,1-2H3/p+2/b4-3+.
What are the key properties of (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?
(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 has a molecular weight of 304.35 g/mol, XLogP of -0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135589978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).