[(2R,3R,4S)-3-methyl-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]piperidin-1-ium-4-yl] 2-methylpropanoate chloride

C20H28ClNO2 — CID 6433996

IUPAC[(2R,3R,4S)-3-methyl-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]piperidin-1-ium-4-yl] 2-methylpropanoate chloride
SMILESCC(C)C(=O)O[C@H]1CC[NH2+][C@H](/C=C/C=C/c2ccccc2)[C@H]1C.[Cl-]
InChIInChI=1S/C20H27NO2.ClH/c1-15(2)20(22)23-19-13-14-21-18(16(19)3)12-8-7-11-17-9-5-4-6-10-17;/h4-12,15-16,18-19,21H,13-14H2,1-3H3;1H/b11-7+,12-8+;/t16-,18-,19+;/m1./s1
InChIKeyCCVMKXIKKJBYRX-AKOPKFBKSA-N
MW349.90 g/mol
LogP-0.20
Rot. Bonds5

About [(2R,3R,4S)-3-methyl-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]piperidin-1-ium-4-yl] 2-methylpropanoate chloride

[(2R,3R,4S)-3-methyl-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]piperidin-1-ium-4-yl] 2-methylpropanoate chloride (PubChem CID 6433996) has the molecular formula C20H28ClNO2 and a molecular weight of 349.90 g/mol. Its IUPAC name is [(2R,3R,4S)-3-methyl-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]piperidin-1-ium-4-yl] 2-methylpropanoate chloride.

Molecular Properties

Compound Name[(2R,3R,4S)-3-methyl-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]piperidin-1-ium-4-yl] 2-methylpropanoate chloride
PubChem CID6433996
Molecular FormulaC20H28ClNO2
Molecular Weight349.90 g/mol
Exact Mass349.18
IUPAC Name[(2R,3R,4S)-3-methyl-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]piperidin-1-ium-4-yl] 2-methylpropanoate chloride
SMILESCC(C)C(=O)O[C@H]1CC[NH2+][C@H](/C=C/C=C/c2ccccc2)[C@H]1C.[Cl-]
InChIInChI=1S/C20H27NO2.ClH/c1-15(2)20(22)23-19-13-14-21-18(16(19)3)12-8-7-11-17-9-5-4-6-10-17;/h4-12,15-16,18-19,21H,13-14H2,1-3H3;1H/b11-7+,12-8+;/t16-,18-,19+;/m1./s1
InChIKeyCCVMKXIKKJBYRX-AKOPKFBKSA-N
XLogP-0.20
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.90
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-3-methyl-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]piperidin-1-ium-4-yl] 2-methylpropanoate chloride?
The IUPAC name of [(2R,3R,4S)-3-methyl-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]piperidin-1-ium-4-yl] 2-methylpropanoate chloride (CID 6433996) is [(2R,3R,4S)-3-methyl-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]piperidin-1-ium-4-yl] 2-methylpropanoate chloride.
What is the SMILES notation for [(2R,3R,4S)-3-methyl-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]piperidin-1-ium-4-yl] 2-methylpropanoate chloride?
The canonical SMILES for [(2R,3R,4S)-3-methyl-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]piperidin-1-ium-4-yl] 2-methylpropanoate chloride is CC(C)C(=O)O[C@H]1CC[NH2+][C@H](/C=C/C=C/c2ccccc2)[C@H]1C.[Cl-].
What is the InChIKey of [(2R,3R,4S)-3-methyl-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]piperidin-1-ium-4-yl] 2-methylpropanoate chloride?
The InChIKey is CCVMKXIKKJBYRX-AKOPKFBKSA-N. The full InChI is InChI=1S/C20H27NO2.ClH/c1-15(2)20(22)23-19-13-14-21-18(16(19)3)12-8-7-11-17-9-5-4-6-10-17;/h4-12,15-16,18-19,21H,13-14H2,1-3H3;1H/b11-7+,12-8+;/t16-,18-,19+;/m1./s1.
What are the key properties of [(2R,3R,4S)-3-methyl-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]piperidin-1-ium-4-yl] 2-methylpropanoate chloride?
[(2R,3R,4S)-3-methyl-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]piperidin-1-ium-4-yl] 2-methylpropanoate chloride has a molecular weight of 349.90 g/mol, XLogP of -0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-3-methyl-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]piperidin-1-ium-4-yl] 2-methylpropanoate chloride is sourced from PubChem (CID 6433996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).