3-acetyloxy-4-[dimethyl-[[6-[1-(4-nitrophenyl)propan-2-yloxy]-6-oxohexyl]carbamoyl]azaniumyl]butanoate

C24H35N3O9 — CID 19969192

About 3-acetyloxy-4-[dimethyl-[[6-[1-(4-nitrophenyl)propan-2-yloxy]-6-oxohexyl]carbamoyl]azaniumyl]butanoate

3-acetyloxy-4-[dimethyl-[[6-[1-(4-nitrophenyl)propan-2-yloxy]-6-oxohexyl]carbamoyl]azaniumyl]butanoate (PubChem CID 19969192) has the molecular formula C24H35N3O9 and a molecular weight of 509.56 g/mol. Its IUPAC name is 3-acetyloxy-4-[dimethyl-[[6-[1-(4-nitrophenyl)propan-2-yloxy]-6-oxohexyl]carbamoyl]azaniumyl]butanoate.

Molecular Properties

• Compound Name: 3-acetyloxy-4-[dimethyl-[[6-[1-(4-nitrophenyl)propan-2-yloxy]-6-oxohexyl]carbamoyl]azaniumyl]butanoate
• PubChem CID: 19969192
• Molecular Formula: C24H35N3O9
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.24
• IUPAC Name: 3-acetyloxy-4-[dimethyl-[[6-[1-(4-nitrophenyl)propan-2-yloxy]-6-oxohexyl]carbamoyl]azaniumyl]butanoate
• SMILES: CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C(=O)NCCCCCC(=O)OC(C)Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H35N3O9/c1-17(14-19-9-11-20(12-10-19)26(33)34)35-23(31)8-6-5-7-13-25-24(32)27(3,4)16-21(15-22(29)30)36-18(2)28/h9-12,17,21H,5-8,13-16H2,1-4H3,(H-,25,29,30,32)
• InChIKey: ITLVFDKPMHOBJB-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 164.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-4-[dimethyl-[[6-[1-(4-nitrophenyl)propan-2-yloxy]-6-oxohexyl]carbamoyl]azaniumyl]butanoate?

The IUPAC name of 3-acetyloxy-4-[dimethyl-[[6-[1-(4-nitrophenyl)propan-2-yloxy]-6-oxohexyl]carbamoyl]azaniumyl]butanoate (CID 19969192) is 3-acetyloxy-4-[dimethyl-[[6-[1-(4-nitrophenyl)propan-2-yloxy]-6-oxohexyl]carbamoyl]azaniumyl]butanoate.

What is the SMILES notation for 3-acetyloxy-4-[dimethyl-[[6-[1-(4-nitrophenyl)propan-2-yloxy]-6-oxohexyl]carbamoyl]azaniumyl]butanoate?

The canonical SMILES for 3-acetyloxy-4-[dimethyl-[[6-[1-(4-nitrophenyl)propan-2-yloxy]-6-oxohexyl]carbamoyl]azaniumyl]butanoate is CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C(=O)NCCCCCC(=O)OC(C)Cc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 3-acetyloxy-4-[dimethyl-[[6-[1-(4-nitrophenyl)propan-2-yloxy]-6-oxohexyl]carbamoyl]azaniumyl]butanoate?

The InChIKey is ITLVFDKPMHOBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O9/c1-17(14-19-9-11-20(12-10-19)26(33)34)35-23(31)8-6-5-7-13-25-24(32)27(3,4)16-21(15-22(29)30)36-18(2)28/h9-12,17,21H,5-8,13-16H2,1-4H3,(H-,25,29,30,32).

What are the key properties of 3-acetyloxy-4-[dimethyl-[[6-[1-(4-nitrophenyl)propan-2-yloxy]-6-oxohexyl]carbamoyl]azaniumyl]butanoate?

3-acetyloxy-4-[dimethyl-[[6-[1-(4-nitrophenyl)propan-2-yloxy]-6-oxohexyl]carbamoyl]azaniumyl]butanoate has a molecular weight of 509.56 g/mol, XLogP of 1.49, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyloxy-4-[dimethyl-[[6-[1-(4-nitrophenyl)propan-2-yloxy]-6-oxohexyl]carbamoyl]azaniumyl]butanoate is sourced from PubChem (CID 19969192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).