(2S,3S,5S,6S)-3,5-dimethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one

C19H20N3O5+ — CID 7409601

IUPAC(2S,3S,5S,6S)-3,5-dimethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one
SMILESC[C@@H]1C(=O)[C@@H](C)[C@@H](c2ccc([N+](=O)[O-])cc2)[NH2+]C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O5/c1-11-17(13-3-7-15(8-4-13)21(24)25)20-18(12(2)19(11)23)14-5-9-16(10-6-14)22(26)27/h3-12,17-18,20H,1-2H3/p+1/t11-,12-,17-,18?/m0/s1
InChIKeyIVZWWWWEWLNVOI-DKZLQSCXSA-O
MW370.39 g/mol
LogP2.70
Rot. Bonds4

About (2S,3S,5S,6S)-3,5-dimethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one

(2S,3S,5S,6S)-3,5-dimethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one (PubChem CID 7409601) has the molecular formula C19H20N3O5+ and a molecular weight of 370.39 g/mol. Its IUPAC name is (2S,3S,5S,6S)-3,5-dimethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one.

Molecular Properties

Compound Name(2S,3S,5S,6S)-3,5-dimethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one
PubChem CID7409601
Molecular FormulaC19H20N3O5+
Molecular Weight370.39 g/mol
Exact Mass370.14
IUPAC Name(2S,3S,5S,6S)-3,5-dimethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one
SMILESC[C@@H]1C(=O)[C@@H](C)[C@@H](c2ccc([N+](=O)[O-])cc2)[NH2+]C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O5/c1-11-17(13-3-7-15(8-4-13)21(24)25)20-18(12(2)19(11)23)14-5-9-16(10-6-14)22(26)27/h3-12,17-18,20H,1-2H3/p+1/t11-,12-,17-,18?/m0/s1
InChIKeyIVZWWWWEWLNVOI-DKZLQSCXSA-O
XLogP2.70
TPSA119.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,5S,6R)-3,5-dimethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one
CID 7409597
(2R,3S,5S,6S)-3,5-dimethyl-2,6-diphenylpiperidin-1-ium-4-one
CID 7072936
3,5-dimethyl-2,6-diphenylpiperidin-1-ium-4-one
CID 3672350
(2R,3R,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one
CID 7392901
(3S,4R)-3-methyl-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one
CID 102274506
1-[(1S,3S)-2,2-dibromo-3-methylcyclopropyl]-4-nitrobenzene
CID 914874
(2S,4S)-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6928361
(1R,3R,4R,6R)-4-methyl-3-(4-nitrophenyl)-7-oxabicyclo[4.1.0]heptan-2-one
CID 56838601
(2S,4R)-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6928356
(4S,5R)-4-methyl-5-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 13307960
2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane
CID 131850091
2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
CID 81416538

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S,6S)-3,5-dimethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one?
The IUPAC name of (2S,3S,5S,6S)-3,5-dimethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one (CID 7409601) is (2S,3S,5S,6S)-3,5-dimethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one.
What is the SMILES notation for (2S,3S,5S,6S)-3,5-dimethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one?
The canonical SMILES for (2S,3S,5S,6S)-3,5-dimethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one is C[C@@H]1C(=O)[C@@H](C)[C@@H](c2ccc([N+](=O)[O-])cc2)[NH2+]C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S,3S,5S,6S)-3,5-dimethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one?
The InChIKey is IVZWWWWEWLNVOI-DKZLQSCXSA-O. The full InChI is InChI=1S/C19H19N3O5/c1-11-17(13-3-7-15(8-4-13)21(24)25)20-18(12(2)19(11)23)14-5-9-16(10-6-14)22(26)27/h3-12,17-18,20H,1-2H3/p+1/t11-,12-,17-,18?/m0/s1.
What are the key properties of (2S,3S,5S,6S)-3,5-dimethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one?
(2S,3S,5S,6S)-3,5-dimethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one has a molecular weight of 370.39 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S,6S)-3,5-dimethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one is sourced from PubChem (CID 7409601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).