(2-acetylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-2-carboxylate;chloride

C36H42ClN4O7+ — CID 158479221

About (2-acetylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-2-carboxylate;chloride

(2-acetylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-2-carboxylate;chloride (PubChem CID 158479221) has the molecular formula C36H42ClN4O7+ and a molecular weight of 678.21 g/mol. Its IUPAC name is (2-acetylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-2-carboxylate;chloride.

Molecular Properties

• Compound Name: (2-acetylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-2-carboxylate;chloride
• PubChem CID: 158479221
• Molecular Formula: C36H42ClN4O7+
• Molecular Weight: 678.21 g/mol
• Exact Mass: 677.27
• IUPAC Name: (2-acetylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-2-carboxylate;chloride
• SMILES: CC(=O)c1cccc[n+]1COC(=O)N[C@@H](C)Cc1ccccc1.COC(=O)c1cccc[n+]1COC(=O)N[C@@H](C)Cc1ccccc1.[Cl-]
• InChI: InChI=1S/C18H20N2O4.C18H20N2O3.ClH/c1-14(12-15-8-4-3-5-9-15)19-18(22)24-13-20-11-7-6-10-16(20)17(21)23-2;1-14(12-16-8-4-3-5-9-16)19-18(22)23-13-20-11-7-6-10-17(20)15(2)21;/h3-11,14H,12-13H2,1-2H3;3-11,14H,12-13H2,1-2H3;1H/p+1/t2*14-;/m00./s1
• InChIKey: CKPALWRPMUUICL-VJOCCTOCSA-O
• XLogP: 1.57
• TPSA: 127.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.21
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-acetylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-2-carboxylate;chloride?

The IUPAC name of (2-acetylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-2-carboxylate;chloride (CID 158479221) is (2-acetylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-2-carboxylate;chloride.

What is the SMILES notation for (2-acetylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-2-carboxylate;chloride?

The canonical SMILES for (2-acetylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-2-carboxylate;chloride is CC(=O)c1cccc[n+]1COC(=O)N[C@@H](C)Cc1ccccc1.COC(=O)c1cccc[n+]1COC(=O)N[C@@H](C)Cc1ccccc1.[Cl-].

What is the InChIKey of (2-acetylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-2-carboxylate;chloride?

The InChIKey is CKPALWRPMUUICL-VJOCCTOCSA-O. The full InChI is InChI=1S/C18H20N2O4.C18H20N2O3.ClH/c1-14(12-15-8-4-3-5-9-15)19-18(22)24-13-20-11-7-6-10-16(20)17(21)23-2;1-14(12-16-8-4-3-5-9-16)19-18(22)23-13-20-11-7-6-10-17(20)15(2)21;/h3-11,14H,12-13H2,1-2H3;3-11,14H,12-13H2,1-2H3;1H/p+1/t2*14-;/m00./s1.

What are the key properties of (2-acetylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-2-carboxylate;chloride?

(2-acetylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-2-carboxylate;chloride has a molecular weight of 678.21 g/mol, XLogP of 1.57, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-acetylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-2-carboxylate;chloride is sourced from PubChem (CID 158479221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).