bis(N-(2,6-dimethylphenyl)-2-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide);carbonate

C49H66N4O7 — CID 155100257

About bis(N-(2,6-dimethylphenyl)-2-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide);carbonate

bis(N-(2,6-dimethylphenyl)-2-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide);carbonate (PubChem CID 155100257) has the molecular formula C49H66N4O7 and a molecular weight of 823.09 g/mol. Its IUPAC name is bis(N-(2,6-dimethylphenyl)-2-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide);carbonate.

Molecular Properties

• Compound Name: bis(N-(2,6-dimethylphenyl)-2-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide);carbonate
• PubChem CID: 155100257
• Molecular Formula: C49H66N4O7
• Molecular Weight: 823.09 g/mol
• Exact Mass: 822.49
• IUPAC Name: bis(N-(2,6-dimethylphenyl)-2-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide);carbonate
• SMILES: CCC(C(=O)Nc1c(C)cccc1C)[N+]1(Cc2cccc(O)c2)CCCCC1.CCC(C(=O)Nc1c(C)cccc1C)[N+]1(Cc2cccc(O)c2)CCCCC1.O=C([O-])[O-]
• InChI: InChI=1S/2C24H32N2O2.CH2O3/c2*1-4-22(24(28)25-23-18(2)10-8-11-19(23)3)26(14-6-5-7-15-26)17-20-12-9-13-21(27)16-20;2-1(3)4/h2*8-13,16,22H,4-7,14-15,17H2,1-3H3,(H-,25,27,28);(H2,2,3,4)
• InChIKey: KUOQZTMVLFMFHU-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 161.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.09
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(N-(2,6-dimethylphenyl)-2-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide);carbonate?

The IUPAC name of bis(N-(2,6-dimethylphenyl)-2-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide);carbonate (CID 155100257) is bis(N-(2,6-dimethylphenyl)-2-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide);carbonate.

What is the SMILES notation for bis(N-(2,6-dimethylphenyl)-2-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide);carbonate?

The canonical SMILES for bis(N-(2,6-dimethylphenyl)-2-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide);carbonate is CCC(C(=O)Nc1c(C)cccc1C)[N+]1(Cc2cccc(O)c2)CCCCC1.CCC(C(=O)Nc1c(C)cccc1C)[N+]1(Cc2cccc(O)c2)CCCCC1.O=C([O-])[O-].

What is the InChIKey of bis(N-(2,6-dimethylphenyl)-2-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide);carbonate?

The InChIKey is KUOQZTMVLFMFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H32N2O2.CH2O3/c2*1-4-22(24(28)25-23-18(2)10-8-11-19(23)3)26(14-6-5-7-15-26)17-20-12-9-13-21(27)16-20;2-1(3)4/h2*8-13,16,22H,4-7,14-15,17H2,1-3H3,(H-,25,27,28);(H2,2,3,4).

What are the key properties of bis(N-(2,6-dimethylphenyl)-2-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide);carbonate?

bis(N-(2,6-dimethylphenyl)-2-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide);carbonate has a molecular weight of 823.09 g/mol, XLogP of 7.41, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-(2,6-dimethylphenyl)-2-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide);carbonate is sourced from PubChem (CID 155100257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).