(NZ)-N-[[1-[6-[2-[(Z)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]hexyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine dibromide

C16H26Br2N6O2 — CID 135678169

IUPAC(NZ)-N-[[1-[6-[2-[(Z)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]hexyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine dibromide
SMILESC[n+]1ccn(CCCCCCn2cc[n+](C)c2/C=N\O)c1/C=N\O.[Br-].[Br-]
InChIInChI=1S/C16H24N6O2.2BrH/c1-19-9-11-21(15(19)13-17-23)7-5-3-4-6-8-22-12-10-20(2)16(22)14-18-24;;/h9-14H,3-8H2,1-2H3;2*1H
InChIKeyDCSKEBWZYRDYIJ-UHFFFAOYSA-N
MW494.23 g/mol
LogP-5.18
Rot. Bonds9

About (NZ)-N-[[1-[6-[2-[(Z)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]hexyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine dibromide

(NZ)-N-[[1-[6-[2-[(Z)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]hexyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine dibromide (PubChem CID 135678169) has the molecular formula C16H26Br2N6O2 and a molecular weight of 494.23 g/mol. Its IUPAC name is (NZ)-N-[[1-[6-[2-[(Z)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]hexyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine dibromide.

Molecular Properties

Compound Name(NZ)-N-[[1-[6-[2-[(Z)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]hexyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine dibromide
PubChem CID135678169
Molecular FormulaC16H26Br2N6O2
Molecular Weight494.23 g/mol
Exact Mass492.05
IUPAC Name(NZ)-N-[[1-[6-[2-[(Z)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]hexyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine dibromide
SMILESC[n+]1ccn(CCCCCCn2cc[n+](C)c2/C=N\O)c1/C=N\O.[Br-].[Br-]
InChIInChI=1S/C16H24N6O2.2BrH/c1-19-9-11-21(15(19)13-17-23)7-5-3-4-6-8-22-12-10-20(2)16(22)14-18-24;;/h9-14H,3-8H2,1-2H3;2*1H
InChIKeyDCSKEBWZYRDYIJ-UHFFFAOYSA-N
XLogP-5.18
TPSA82.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.23
LogP ≤ 5-5.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-hexadecyl-3-methylimidazol-3-ium-2-yl)methylidene]hydroxylamine bromide
CID 137240543
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-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
(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
(NZ)-N-[[1-methyl-3-(3-methylpentan-2-yloxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine
CID 135764780
(NE)-N-[[1-methyl-3-(3-methylbut-2-enoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135705465
(NZ)-N-[[1-methyl-3-(pent-4-ynoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine chloride
CID 135770456
(NZ)-N-[[1-(3,3-dimethylbutan-2-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine chloride
CID 135770186

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[[1-[6-[2-[(Z)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]hexyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine dibromide?
The IUPAC name of (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) is (NZ)-N-[[1-[6-[2-[(Z)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]hexyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine dibromide.
What is the SMILES notation for (NZ)-N-[[1-[6-[2-[(Z)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]hexyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine dibromide?
The canonical SMILES for (NZ)-N-[[1-[6-[2-[(Z)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]hexyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine dibromide is C[n+]1ccn(CCCCCCn2cc[n+](C)c2/C=N\O)c1/C=N\O.[Br-].[Br-].
What is the InChIKey of (NZ)-N-[[1-[6-[2-[(Z)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]hexyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine dibromide?
The InChIKey is DCSKEBWZYRDYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O2.2BrH/c1-19-9-11-21(15(19)13-17-23)7-5-3-4-6-8-22-12-10-20(2)16(22)14-18-24;;/h9-14H,3-8H2,1-2H3;2*1H.
What are the key properties of (NZ)-N-[[1-[6-[2-[(Z)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]hexyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine dibromide?
(NZ)-N-[[1-[6-[2-[(Z)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]hexyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine dibromide has a molecular weight of 494.23 g/mol, XLogP of -5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[[1-[6-[2-[(Z)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]hexyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine dibromide is sourced from PubChem (CID 135678169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).