[2-(dimethylcarbamoyloxy)phenyl]methyl-dimethyl-[8-(trimethylazaniumyl)octyl]azanium;bis(2-hydroxy-2-oxoacetate)

C27H45N3O10 — CID 88779584

About [2-(dimethylcarbamoyloxy)phenyl]methyl-dimethyl-[8-(trimethylazaniumyl)octyl]azanium;bis(2-hydroxy-2-oxoacetate)

[2-(dimethylcarbamoyloxy)phenyl]methyl-dimethyl-[8-(trimethylazaniumyl)octyl]azanium;bis(2-hydroxy-2-oxoacetate) (PubChem CID 88779584) has the molecular formula C27H45N3O10 and a molecular weight of 571.67 g/mol. Its IUPAC name is [2-(dimethylcarbamoyloxy)phenyl]methyl-dimethyl-[8-(trimethylazaniumyl)octyl]azanium;bis(2-hydroxy-2-oxoacetate).

Molecular Properties

• Compound Name: [2-(dimethylcarbamoyloxy)phenyl]methyl-dimethyl-[8-(trimethylazaniumyl)octyl]azanium;bis(2-hydroxy-2-oxoacetate)
• PubChem CID: 88779584
• Molecular Formula: C27H45N3O10
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.31
• IUPAC Name: [2-(dimethylcarbamoyloxy)phenyl]methyl-dimethyl-[8-(trimethylazaniumyl)octyl]azanium;bis(2-hydroxy-2-oxoacetate)
• SMILES: CN(C)C(=O)Oc1ccccc1C[N+](C)(C)CCCCCCCC[N+](C)(C)C.O=C([O-])C(=O)O.O=C([O-])C(=O)O
• InChI: InChI=1S/C23H43N3O2.2C2H2O4/c1-24(2)23(27)28-22-17-13-12-16-21(22)20-26(6,7)19-15-11-9-8-10-14-18-25(3,4)5;2*3-1(4)2(5)6/h12-13,16-17H,8-11,14-15,18-20H2,1-7H3;2*(H,3,4)(H,5,6)/q+2;;/p-2
• InChIKey: SFYCYWDCXAFHBN-UHFFFAOYSA-L
• XLogP: 0.01
• TPSA: 184.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylcarbamoyloxy)phenyl]methyl-dimethyl-[8-(trimethylazaniumyl)octyl]azanium;bis(2-hydroxy-2-oxoacetate)?

The IUPAC name of [2-(dimethylcarbamoyloxy)phenyl]methyl-dimethyl-[8-(trimethylazaniumyl)octyl]azanium;bis(2-hydroxy-2-oxoacetate) (CID 88779584) is [2-(dimethylcarbamoyloxy)phenyl]methyl-dimethyl-[8-(trimethylazaniumyl)octyl]azanium;bis(2-hydroxy-2-oxoacetate).

What is the SMILES notation for [2-(dimethylcarbamoyloxy)phenyl]methyl-dimethyl-[8-(trimethylazaniumyl)octyl]azanium;bis(2-hydroxy-2-oxoacetate)?

The canonical SMILES for [2-(dimethylcarbamoyloxy)phenyl]methyl-dimethyl-[8-(trimethylazaniumyl)octyl]azanium;bis(2-hydroxy-2-oxoacetate) is CN(C)C(=O)Oc1ccccc1C[N+](C)(C)CCCCCCCC[N+](C)(C)C.O=C([O-])C(=O)O.O=C([O-])C(=O)O.

What is the InChIKey of [2-(dimethylcarbamoyloxy)phenyl]methyl-dimethyl-[8-(trimethylazaniumyl)octyl]azanium;bis(2-hydroxy-2-oxoacetate)?

The InChIKey is SFYCYWDCXAFHBN-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H43N3O2.2C2H2O4/c1-24(2)23(27)28-22-17-13-12-16-21(22)20-26(6,7)19-15-11-9-8-10-14-18-25(3,4)5;2*3-1(4)2(5)6/h12-13,16-17H,8-11,14-15,18-20H2,1-7H3;2*(H,3,4)(H,5,6)/q+2;;/p-2.

What are the key properties of [2-(dimethylcarbamoyloxy)phenyl]methyl-dimethyl-[8-(trimethylazaniumyl)octyl]azanium;bis(2-hydroxy-2-oxoacetate)?

[2-(dimethylcarbamoyloxy)phenyl]methyl-dimethyl-[8-(trimethylazaniumyl)octyl]azanium;bis(2-hydroxy-2-oxoacetate) has a molecular weight of 571.67 g/mol, XLogP of 0.01, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(dimethylcarbamoyloxy)phenyl]methyl-dimethyl-[8-(trimethylazaniumyl)octyl]azanium;bis(2-hydroxy-2-oxoacetate) is sourced from PubChem (CID 88779584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).