(NE)-N-[(2R,3R,6S)-2,6-bis(furan-2-yl)-3-methylpiperidin-1-ium-4-ylidene]hydroxylamine

C14H17N2O3+ — CID 7340420

IUPAC(NE)-N-[(2R,3R,6S)-2,6-bis(furan-2-yl)-3-methylpiperidin-1-ium-4-ylidene]hydroxylamine
SMILESC[C@H]1/C(=N/O)C[C@@H](c2ccco2)[NH2+][C@H]1c1ccco1
InChIInChI=1S/C14H16N2O3/c1-9-10(16-17)8-11(12-4-2-6-18-12)15-14(9)13-5-3-7-19-13/h2-7,9,11,14-15,17H,8H2,1H3/p+1/b16-10+/t9-,11-,14+/m0/s1
InChIKeyQDWKJWZJSSEORS-YJVYHXDNSA-O
MW261.30 g/mol
LogP2.09
Rot. Bonds2

About (NE)-N-[(2R,3R,6S)-2,6-bis(furan-2-yl)-3-methylpiperidin-1-ium-4-ylidene]hydroxylamine

(NE)-N-[(2R,3R,6S)-2,6-bis(furan-2-yl)-3-methylpiperidin-1-ium-4-ylidene]hydroxylamine (PubChem CID 7340420) has the molecular formula C14H17N2O3+ and a molecular weight of 261.30 g/mol. Its IUPAC name is (NE)-N-[(2R,3R,6S)-2,6-bis(furan-2-yl)-3-methylpiperidin-1-ium-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2R,3R,6S)-2,6-bis(furan-2-yl)-3-methylpiperidin-1-ium-4-ylidene]hydroxylamine
PubChem CID7340420
Molecular FormulaC14H17N2O3+
Molecular Weight261.30 g/mol
Exact Mass261.12
IUPAC Name(NE)-N-[(2R,3R,6S)-2,6-bis(furan-2-yl)-3-methylpiperidin-1-ium-4-ylidene]hydroxylamine
SMILESC[C@H]1/C(=N/O)C[C@@H](c2ccco2)[NH2+][C@H]1c1ccco1
InChIInChI=1S/C14H16N2O3/c1-9-10(16-17)8-11(12-4-2-6-18-12)15-14(9)13-5-3-7-19-13/h2-7,9,11,14-15,17H,8H2,1H3/p+1/b16-10+/t9-,11-,14+/m0/s1
InChIKeyQDWKJWZJSSEORS-YJVYHXDNSA-O
XLogP2.09
TPSA75.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.09
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[(2S,3S,6S)-3-methyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine
CID 7124282
(NE)-N-[(2S,3R,6S)-3-methyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine
CID 6981835
(NE)-N-[(2S,3R,6R)-2,6-bis(furan-2-yl)-3-methylpiperidin-4-ylidene]hydroxylamine
CID 6543489
(2S,3S,6S)-3-ethyl-2,6-bis(furan-2-yl)piperidin-1-ium-4-one
CID 7310286
(2R,3R,6S)-3-ethyl-2,6-bis(furan-2-yl)piperidin-1-ium-4-one
CID 7310281
2,6-bis(furan-2-yl)-4-methyl-3-propylpiperidin-1-ium-4-ol
CID 4921181
(NZ)-N-[(2R,3S,6S)-2,6-diphenyl-3-propan-2-ylpiperidin-1-ium-4-ylidene]hydroxylamine
CID 7420825
(2S,3S,4R,6S)-2,6-bis(furan-2-yl)-4-prop-2-enyl-3-propylpiperidin-1-ium-4-ol
CID 7560613
2-(furan-2-yl)cyclobutane-1-carboxylic acid
CID 81009452
2-(1,3-dimethyl-2H-inden-2-yl)furan
CID 10036025
2-(4-methyl-3-methylideneoxolan-2-yl)furan
CID 10855826
(2S,3R,4R,6S)-2-(furan-2-yl)-3,6-dimethyloxan-4-ol
CID 130831333

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(2R,3R,6S)-2,6-bis(furan-2-yl)-3-methylpiperidin-1-ium-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2R,3R,6S)-2,6-bis(furan-2-yl)-3-methylpiperidin-1-ium-4-ylidene]hydroxylamine (CID 7340420) is (NE)-N-[(2R,3R,6S)-2,6-bis(furan-2-yl)-3-methylpiperidin-1-ium-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2R,3R,6S)-2,6-bis(furan-2-yl)-3-methylpiperidin-1-ium-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2R,3R,6S)-2,6-bis(furan-2-yl)-3-methylpiperidin-1-ium-4-ylidene]hydroxylamine is C[C@H]1/C(=N/O)C[C@@H](c2ccco2)[NH2+][C@H]1c1ccco1.
What is the InChIKey of (NE)-N-[(2R,3R,6S)-2,6-bis(furan-2-yl)-3-methylpiperidin-1-ium-4-ylidene]hydroxylamine?
The InChIKey is QDWKJWZJSSEORS-YJVYHXDNSA-O. The full InChI is InChI=1S/C14H16N2O3/c1-9-10(16-17)8-11(12-4-2-6-18-12)15-14(9)13-5-3-7-19-13/h2-7,9,11,14-15,17H,8H2,1H3/p+1/b16-10+/t9-,11-,14+/m0/s1.
What are the key properties of (NE)-N-[(2R,3R,6S)-2,6-bis(furan-2-yl)-3-methylpiperidin-1-ium-4-ylidene]hydroxylamine?
(NE)-N-[(2R,3R,6S)-2,6-bis(furan-2-yl)-3-methylpiperidin-1-ium-4-ylidene]hydroxylamine has a molecular weight of 261.30 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2R,3R,6S)-2,6-bis(furan-2-yl)-3-methylpiperidin-1-ium-4-ylidene]hydroxylamine is sourced from PubChem (CID 7340420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).