N-[(2S,3S,6S)-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine

C23H31N2O+ — CID 7104514

IUPACN-[(2S,3S,6S)-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine
SMILESCCCCC[C@@H]1C(=NO)C[C@@H](c2ccccc2)[NH+](C)[C@@H]1c1ccccc1
InChIInChI=1S/C23H30N2O/c1-3-4-7-16-20-21(24-26)17-22(18-12-8-5-9-13-18)25(2)23(20)19-14-10-6-11-15-19/h5-6,8-15,20,22-23,26H,3-4,7,16-17H2,1-2H3/p+1/t20-,22+,23-/m1/s1
InChIKeyBIMIEBMZQZLFKK-AKIFATBCSA-O
MW351.51 g/mol
LogP4.41
Rot. Bonds6

About N-[(2S,3S,6S)-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine

N-[(2S,3S,6S)-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine (PubChem CID 7104514) has the molecular formula C23H31N2O+ and a molecular weight of 351.51 g/mol. Its IUPAC name is N-[(2S,3S,6S)-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[(2S,3S,6S)-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine
PubChem CID7104514
Molecular FormulaC23H31N2O+
Molecular Weight351.51 g/mol
Exact Mass351.24
IUPAC NameN-[(2S,3S,6S)-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine
SMILESCCCCC[C@@H]1C(=NO)C[C@@H](c2ccccc2)[NH+](C)[C@@H]1c1ccccc1
InChIInChI=1S/C23H30N2O/c1-3-4-7-16-20-21(24-26)17-22(18-12-8-5-9-13-18)25(2)23(20)19-14-10-6-11-15-19/h5-6,8-15,20,22-23,26H,3-4,7,16-17H2,1-2H3/p+1/t20-,22+,23-/m1/s1
InChIKeyBIMIEBMZQZLFKK-AKIFATBCSA-O
XLogP4.41
TPSA37.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,6S)-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine?
The IUPAC name of N-[(2S,3S,6S)-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine (CID 7104514) is N-[(2S,3S,6S)-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine.
What is the SMILES notation for N-[(2S,3S,6S)-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine?
The canonical SMILES for N-[(2S,3S,6S)-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine is CCCCC[C@@H]1C(=NO)C[C@@H](c2ccccc2)[NH+](C)[C@@H]1c1ccccc1.
What is the InChIKey of N-[(2S,3S,6S)-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine?
The InChIKey is BIMIEBMZQZLFKK-AKIFATBCSA-O. The full InChI is InChI=1S/C23H30N2O/c1-3-4-7-16-20-21(24-26)17-22(18-12-8-5-9-13-18)25(2)23(20)19-14-10-6-11-15-19/h5-6,8-15,20,22-23,26H,3-4,7,16-17H2,1-2H3/p+1/t20-,22+,23-/m1/s1.
What are the key properties of N-[(2S,3S,6S)-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine?
N-[(2S,3S,6S)-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine has a molecular weight of 351.51 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,6S)-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine is sourced from PubChem (CID 7104514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).