[2-acetyloxy-4-[2-[4-[[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]methyl]cyclohexyl]oxyethoxy]-4-oxobutyl]-trimethylazanium

C35H51N4O7+ — CID 158579823

About [2-acetyloxy-4-[2-[4-[[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]methyl]cyclohexyl]oxyethoxy]-4-oxobutyl]-trimethylazanium

[2-acetyloxy-4-[2-[4-[[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]methyl]cyclohexyl]oxyethoxy]-4-oxobutyl]-trimethylazanium (PubChem CID 158579823) has the molecular formula C35H51N4O7+ and a molecular weight of 639.81 g/mol. Its IUPAC name is [2-acetyloxy-4-[2-[4-[[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]methyl]cyclohexyl]oxyethoxy]-4-oxobutyl]-trimethylazanium.

Molecular Properties

• Compound Name: [2-acetyloxy-4-[2-[4-[[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]methyl]cyclohexyl]oxyethoxy]-4-oxobutyl]-trimethylazanium
• PubChem CID: 158579823
• Molecular Formula: C35H51N4O7+
• Molecular Weight: 639.81 g/mol
• Exact Mass: 639.38
• IUPAC Name: [2-acetyloxy-4-[2-[4-[[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]methyl]cyclohexyl]oxyethoxy]-4-oxobutyl]-trimethylazanium
• SMILES: CC(=O)OC(CC(=O)OCCOC1CCC(Cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)CC1)C[N+](C)(C)C
• InChI: InChI=1S/C35H50N4O7/c1-22-33-30(19-35(3,4)20-31(33)41)38(37-22)26-10-13-29(34(36)43)25(17-26)16-24-8-11-27(12-9-24)44-14-15-45-32(42)18-28(46-23(2)40)21-39(5,6)7/h10,13,17,24,27-28H,8-9,11-12,14-16,18-21H2,1-7H3,(H-,36,43)/p+1
• InChIKey: HTCMVBWULIOOJX-UHFFFAOYSA-O
• XLogP: 4.12
• TPSA: 139.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.81
LogP ≤ 5	4.12
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[2-[4-[[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]methyl]cyclohexyl]oxyethoxy]-4-oxobutyl]-trimethylazanium?

The IUPAC name of [2-acetyloxy-4-[2-[4-[[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]methyl]cyclohexyl]oxyethoxy]-4-oxobutyl]-trimethylazanium (CID 158579823) is [2-acetyloxy-4-[2-[4-[[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]methyl]cyclohexyl]oxyethoxy]-4-oxobutyl]-trimethylazanium.

What is the SMILES notation for [2-acetyloxy-4-[2-[4-[[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]methyl]cyclohexyl]oxyethoxy]-4-oxobutyl]-trimethylazanium?

The canonical SMILES for [2-acetyloxy-4-[2-[4-[[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]methyl]cyclohexyl]oxyethoxy]-4-oxobutyl]-trimethylazanium is CC(=O)OC(CC(=O)OCCOC1CCC(Cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)CC1)C[N+](C)(C)C.

What is the InChIKey of [2-acetyloxy-4-[2-[4-[[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]methyl]cyclohexyl]oxyethoxy]-4-oxobutyl]-trimethylazanium?

The InChIKey is HTCMVBWULIOOJX-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H50N4O7/c1-22-33-30(19-35(3,4)20-31(33)41)38(37-22)26-10-13-29(34(36)43)25(17-26)16-24-8-11-27(12-9-24)44-14-15-45-32(42)18-28(46-23(2)40)21-39(5,6)7/h10,13,17,24,27-28H,8-9,11-12,14-16,18-21H2,1-7H3,(H-,36,43)/p+1.

What are the key properties of [2-acetyloxy-4-[2-[4-[[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]methyl]cyclohexyl]oxyethoxy]-4-oxobutyl]-trimethylazanium?

[2-acetyloxy-4-[2-[4-[[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]methyl]cyclohexyl]oxyethoxy]-4-oxobutyl]-trimethylazanium has a molecular weight of 639.81 g/mol, XLogP of 4.12, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetyloxy-4-[2-[4-[[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]methyl]cyclohexyl]oxyethoxy]-4-oxobutyl]-trimethylazanium is sourced from PubChem (CID 158579823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).