trimethyl-[10-[4-[[4-[[(2S)-1-nonoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]phenoxy]decyl]azanium bromide

C38H61BrN4O4 — CID 10842561

About trimethyl-[10-[4-[[4-[[(2S)-1-nonoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]phenoxy]decyl]azanium bromide

trimethyl-[10-[4-[[4-[[(2S)-1-nonoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]phenoxy]decyl]azanium bromide (PubChem CID 10842561) has the molecular formula C38H61BrN4O4 and a molecular weight of 717.83 g/mol. Its IUPAC name is trimethyl-[10-[4-[[4-[[(2S)-1-nonoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]phenoxy]decyl]azanium bromide.

Molecular Properties

• Compound Name: trimethyl-[10-[4-[[4-[[(2S)-1-nonoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]phenoxy]decyl]azanium bromide
• PubChem CID: 10842561
• Molecular Formula: C38H61BrN4O4
• Molecular Weight: 717.83 g/mol
• Exact Mass: 716.39
• IUPAC Name: trimethyl-[10-[4-[[4-[[(2S)-1-nonoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]phenoxy]decyl]azanium bromide
• SMILES: CCCCCCCCCOC(=O)[C@H](C)NC(=O)c1ccc(/N=N/c2ccc(OCCCCCCCCCC[N+](C)(C)C)cc2)cc1.[Br-]
• InChI: InChI=1S/C38H60N4O4.BrH/c1-6-7-8-9-13-17-20-31-46-38(44)32(2)39-37(43)33-21-23-34(24-22-33)40-41-35-25-27-36(28-26-35)45-30-19-16-14-11-10-12-15-18-29-42(3,4)5;/h21-28,32H,6-20,29-31H2,1-5H3;1H/b41-40+;/t32-;/m0./s1
• InChIKey: KOBGGZKJGASVCN-SCYBCTJHSA-N
• XLogP: 6.72
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.83
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethyl-[10-[4-[[4-[[(2S)-1-nonoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]phenoxy]decyl]azanium bromide?

The IUPAC name of trimethyl-[10-[4-[[4-[[(2S)-1-nonoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]phenoxy]decyl]azanium bromide (CID 10842561) is trimethyl-[10-[4-[[4-[[(2S)-1-nonoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]phenoxy]decyl]azanium bromide.

What is the SMILES notation for trimethyl-[10-[4-[[4-[[(2S)-1-nonoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]phenoxy]decyl]azanium bromide?

The canonical SMILES for trimethyl-[10-[4-[[4-[[(2S)-1-nonoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]phenoxy]decyl]azanium bromide is CCCCCCCCCOC(=O)[C@H](C)NC(=O)c1ccc(/N=N/c2ccc(OCCCCCCCCCC[N+](C)(C)C)cc2)cc1.[Br-].

What is the InChIKey of trimethyl-[10-[4-[[4-[[(2S)-1-nonoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]phenoxy]decyl]azanium bromide?

The InChIKey is KOBGGZKJGASVCN-SCYBCTJHSA-N. The full InChI is InChI=1S/C38H60N4O4.BrH/c1-6-7-8-9-13-17-20-31-46-38(44)32(2)39-37(43)33-21-23-34(24-22-33)40-41-35-25-27-36(28-26-35)45-30-19-16-14-11-10-12-15-18-29-42(3,4)5;/h21-28,32H,6-20,29-31H2,1-5H3;1H/b41-40+;/t32-;/m0./s1.

What are the key properties of trimethyl-[10-[4-[[4-[[(2S)-1-nonoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]phenoxy]decyl]azanium bromide?

trimethyl-[10-[4-[[4-[[(2S)-1-nonoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]phenoxy]decyl]azanium bromide has a molecular weight of 717.83 g/mol, XLogP of 6.72, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[10-[4-[[4-[[(2S)-1-nonoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]phenoxy]decyl]azanium bromide is sourced from PubChem (CID 10842561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).