(NE)-N-[(2S,3S,5S,6S)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-1-ium-4-ylidene]hydroxylamine

C21H25Cl2N2O+ — CID 7243110

IUPAC(NE)-N-[(2S,3S,5S,6S)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-1-ium-4-ylidene]hydroxylamine
SMILESCCC[C@@H]1/C(=N/O)[C@@H](C)[C@@H](c2ccc(Cl)cc2)[NH2+][C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H24Cl2N2O/c1-3-4-18-20(25-26)13(2)19(14-5-9-16(22)10-6-14)24-21(18)15-7-11-17(23)12-8-15/h5-13,18-19,21,24,26H,3-4H2,1-2H3/p+1/b25-20+/t13-,18+,19-,21+/m0/s1
InChIKeyWETLHCJOVDJFEY-IASVRHMXSA-O
MW392.35 g/mol
LogP5.24
Rot. Bonds4

About (NE)-N-[(2S,3S,5S,6S)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-1-ium-4-ylidene]hydroxylamine

(NE)-N-[(2S,3S,5S,6S)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-1-ium-4-ylidene]hydroxylamine (PubChem CID 7243110) has the molecular formula C21H25Cl2N2O+ and a molecular weight of 392.35 g/mol. Its IUPAC name is (NE)-N-[(2S,3S,5S,6S)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-1-ium-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2S,3S,5S,6S)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-1-ium-4-ylidene]hydroxylamine
PubChem CID7243110
Molecular FormulaC21H25Cl2N2O+
Molecular Weight392.35 g/mol
Exact Mass391.13
IUPAC Name(NE)-N-[(2S,3S,5S,6S)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-1-ium-4-ylidene]hydroxylamine
SMILESCCC[C@@H]1/C(=N/O)[C@@H](C)[C@@H](c2ccc(Cl)cc2)[NH2+][C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H24Cl2N2O/c1-3-4-18-20(25-26)13(2)19(14-5-9-16(22)10-6-14)24-21(18)15-7-11-17(23)12-8-15/h5-13,18-19,21,24,26H,3-4H2,1-2H3/p+1/b25-20+/t13-,18+,19-,21+/m0/s1
InChIKeyWETLHCJOVDJFEY-IASVRHMXSA-O
XLogP5.24
TPSA49.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.35
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

Analyze (NE)-N-[(2S,3S,5S,6S)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-1-ium-4-ylidene]hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(2S,3S,5S,6S)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-1-ium-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2S,3S,5S,6S)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-1-ium-4-ylidene]hydroxylamine (CID 7243110) is (NE)-N-[(2S,3S,5S,6S)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-1-ium-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2S,3S,5S,6S)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-1-ium-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2S,3S,5S,6S)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-1-ium-4-ylidene]hydroxylamine is CCC[C@@H]1/C(=N/O)[C@@H](C)[C@@H](c2ccc(Cl)cc2)[NH2+][C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (NE)-N-[(2S,3S,5S,6S)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-1-ium-4-ylidene]hydroxylamine?
The InChIKey is WETLHCJOVDJFEY-IASVRHMXSA-O. The full InChI is InChI=1S/C21H24Cl2N2O/c1-3-4-18-20(25-26)13(2)19(14-5-9-16(22)10-6-14)24-21(18)15-7-11-17(23)12-8-15/h5-13,18-19,21,24,26H,3-4H2,1-2H3/p+1/b25-20+/t13-,18+,19-,21+/m0/s1.
What are the key properties of (NE)-N-[(2S,3S,5S,6S)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-1-ium-4-ylidene]hydroxylamine?
(NE)-N-[(2S,3S,5S,6S)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-1-ium-4-ylidene]hydroxylamine has a molecular weight of 392.35 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2S,3S,5S,6S)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-1-ium-4-ylidene]hydroxylamine is sourced from PubChem (CID 7243110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).