(NE)-N-[(2R,3S,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-ylidene]hydroxylamine

C19H21N4O5+ — CID 7405463

IUPAC(NE)-N-[(2R,3S,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-ylidene]hydroxylamine
SMILESCC[C@@H]1/C(=N/O)C[C@@H](c2ccc([N+](=O)[O-])cc2)[NH2+]C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N4O5/c1-2-16-18(21-24)11-17(12-3-7-14(8-4-12)22(25)26)20-19(16)13-5-9-15(10-6-13)23(27)28/h3-10,16-17,19-20,24H,2,11H2,1H3/p+1/b21-18+/t16-,17+,19?/m1/s1
InChIKeyXHWQPGMAHKBRBX-WNWCELTISA-O
MW385.40 g/mol
LogP3.11
Rot. Bonds5

About (NE)-N-[(2R,3S,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-ylidene]hydroxylamine

(NE)-N-[(2R,3S,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-ylidene]hydroxylamine (PubChem CID 7405463) has the molecular formula C19H21N4O5+ and a molecular weight of 385.40 g/mol. Its IUPAC name is (NE)-N-[(2R,3S,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2R,3S,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-ylidene]hydroxylamine
PubChem CID7405463
Molecular FormulaC19H21N4O5+
Molecular Weight385.40 g/mol
Exact Mass385.15
IUPAC Name(NE)-N-[(2R,3S,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-ylidene]hydroxylamine
SMILESCC[C@@H]1/C(=N/O)C[C@@H](c2ccc([N+](=O)[O-])cc2)[NH2+]C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N4O5/c1-2-16-18(21-24)11-17(12-3-7-14(8-4-12)22(25)26)20-19(16)13-5-9-15(10-6-13)23(27)28/h3-10,16-17,19-20,24H,2,11H2,1H3/p+1/b21-18+/t16-,17+,19?/m1/s1
InChIKeyXHWQPGMAHKBRBX-WNWCELTISA-O
XLogP3.11
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

(2R,3R,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one
CID 7392901
N-[3-ethyl-2,6-bis(4-nitrophenyl)piperidin-4-ylidene]hydroxylamine
CID 2870021
(2S,3S,5S,6S)-3,5-dimethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one
CID 7409601
2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
CID 81416538
(2S,3S,5S,6R)-3,5-dimethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one
CID 7409597
[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]-(4-nitrophenyl)methanone
CID 114509311
(2S,5S)-1-ethoxy-2,5-bis(4-nitrophenyl)-1lambda5-phospholane 1-oxide
CID 12966879
1,4-dinitrobenzene;nitrous acid
CID 174371180
2-ethyl-2-methyl-3-(4-nitrophenyl)cyclobutan-1-ol
CID 81416095
6-methyl-2-(4-nitrophenyl)-2,3-dihydropyran-4-one
CID 72760820
(2S,4R)-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6928356
(2S,4S)-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6928361

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(2R,3S,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2R,3S,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-ylidene]hydroxylamine (CID 7405463) is (NE)-N-[(2R,3S,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2R,3S,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2R,3S,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-ylidene]hydroxylamine is CC[C@@H]1/C(=N/O)C[C@@H](c2ccc([N+](=O)[O-])cc2)[NH2+]C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (NE)-N-[(2R,3S,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-ylidene]hydroxylamine?
The InChIKey is XHWQPGMAHKBRBX-WNWCELTISA-O. The full InChI is InChI=1S/C19H20N4O5/c1-2-16-18(21-24)11-17(12-3-7-14(8-4-12)22(25)26)20-19(16)13-5-9-15(10-6-13)23(27)28/h3-10,16-17,19-20,24H,2,11H2,1H3/p+1/b21-18+/t16-,17+,19?/m1/s1.
What are the key properties of (NE)-N-[(2R,3S,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-ylidene]hydroxylamine?
(NE)-N-[(2R,3S,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-ylidene]hydroxylamine has a molecular weight of 385.40 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2R,3S,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-ylidene]hydroxylamine is sourced from PubChem (CID 7405463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).