(NE)-N-[[1-[(2-ethynylcyclohexyl)oxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine

C14H20N3O2+ — CID 135789874

IUPAC(NE)-N-[[1-[(2-ethynylcyclohexyl)oxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine
SMILESC#CC1CCCCC1OCn1cc[n+](C)c1/C=N/O
InChIInChI=1S/C14H19N3O2/c1-3-12-6-4-5-7-13(12)19-11-17-9-8-16(2)14(17)10-15-18/h1,8-10,12-13H,4-7,11H2,2H3/p+1
InChIKeyCJKDQVUWTOUKOS-UHFFFAOYSA-O
MW262.33 g/mol
LogP1.29
Rot. Bonds4

About (NE)-N-[[1-[(2-ethynylcyclohexyl)oxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine

(NE)-N-[[1-[(2-ethynylcyclohexyl)oxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine (PubChem CID 135789874) has the molecular formula C14H20N3O2+ and a molecular weight of 262.33 g/mol. Its IUPAC name is (NE)-N-[[1-[(2-ethynylcyclohexyl)oxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[1-[(2-ethynylcyclohexyl)oxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine
PubChem CID135789874
Molecular FormulaC14H20N3O2+
Molecular Weight262.33 g/mol
Exact Mass262.16
IUPAC Name(NE)-N-[[1-[(2-ethynylcyclohexyl)oxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine
SMILESC#CC1CCCCC1OCn1cc[n+](C)c1/C=N/O
InChIInChI=1S/C14H19N3O2/c1-3-12-6-4-5-7-13(12)19-11-17-9-8-16(2)14(17)10-15-18/h1,8-10,12-13H,4-7,11H2,2H3/p+1
InChIKeyCJKDQVUWTOUKOS-UHFFFAOYSA-O
XLogP1.29
TPSA50.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-[(2-ethynylcyclohexyl)oxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[1-[(2-ethynylcyclohexyl)oxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine (CID 135789874) is (NE)-N-[[1-[(2-ethynylcyclohexyl)oxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[1-[(2-ethynylcyclohexyl)oxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[1-[(2-ethynylcyclohexyl)oxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine is C#CC1CCCCC1OCn1cc[n+](C)c1/C=N/O.
What is the InChIKey of (NE)-N-[[1-[(2-ethynylcyclohexyl)oxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine?
The InChIKey is CJKDQVUWTOUKOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19N3O2/c1-3-12-6-4-5-7-13(12)19-11-17-9-8-16(2)14(17)10-15-18/h1,8-10,12-13H,4-7,11H2,2H3/p+1.
What are the key properties of (NE)-N-[[1-[(2-ethynylcyclohexyl)oxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine?
(NE)-N-[[1-[(2-ethynylcyclohexyl)oxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine has a molecular weight of 262.33 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-[(2-ethynylcyclohexyl)oxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine is sourced from PubChem (CID 135789874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).