benzyl-[2-(benzylamino)ethyl]azanium;(2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoate

C43H57N3O5 — CID 11763909

About benzyl-[2-(benzylamino)ethyl]azanium;(2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoate

benzyl-[2-(benzylamino)ethyl]azanium;(2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoate (PubChem CID 11763909) has the molecular formula C43H57N3O5 and a molecular weight of 695.95 g/mol. Its IUPAC name is benzyl-[2-(benzylamino)ethyl]azanium;(2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: benzyl-[2-(benzylamino)ethyl]azanium;(2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoate
• PubChem CID: 11763909
• Molecular Formula: C43H57N3O5
• Molecular Weight: 695.95 g/mol
• Exact Mass: 695.43
• IUPAC Name: benzyl-[2-(benzylamino)ethyl]azanium;(2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoate
• SMILES: CCCCCCN(CCc1ccccc1)C(=O)COc1ccc(C[C@H](OCC)C(=O)[O-])cc1.c1ccc(CNCC[NH2+]Cc2ccccc2)cc1
• InChI: InChI=1S/C27H37NO5.C16H20N2/c1-3-5-6-10-18-28(19-17-22-11-8-7-9-12-22)26(29)21-33-24-15-13-23(14-16-24)20-25(27(30)31)32-4-2;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h7-9,11-16,25H,3-6,10,17-21H2,1-2H3,(H,30,31);1-10,17-18H,11-14H2/t25-;/m0./s1
• InChIKey: NNMVALNNCULELT-UQIIZPHYSA-N
• XLogP: 4.95
• TPSA: 107.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.95
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-(benzylamino)ethyl]azanium;(2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoate?

The IUPAC name of benzyl-[2-(benzylamino)ethyl]azanium;(2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoate (CID 11763909) is benzyl-[2-(benzylamino)ethyl]azanium;(2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoate.

What is the SMILES notation for benzyl-[2-(benzylamino)ethyl]azanium;(2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoate?

The canonical SMILES for benzyl-[2-(benzylamino)ethyl]azanium;(2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoate is CCCCCCN(CCc1ccccc1)C(=O)COc1ccc(C[C@H](OCC)C(=O)[O-])cc1.c1ccc(CNCC[NH2+]Cc2ccccc2)cc1.

What is the InChIKey of benzyl-[2-(benzylamino)ethyl]azanium;(2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoate?

The InChIKey is NNMVALNNCULELT-UQIIZPHYSA-N. The full InChI is InChI=1S/C27H37NO5.C16H20N2/c1-3-5-6-10-18-28(19-17-22-11-8-7-9-12-22)26(29)21-33-24-15-13-23(14-16-24)20-25(27(30)31)32-4-2;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h7-9,11-16,25H,3-6,10,17-21H2,1-2H3,(H,30,31);1-10,17-18H,11-14H2/t25-;/m0./s1.

What are the key properties of benzyl-[2-(benzylamino)ethyl]azanium;(2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoate?

benzyl-[2-(benzylamino)ethyl]azanium;(2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoate has a molecular weight of 695.95 g/mol, XLogP of 4.95, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[2-(benzylamino)ethyl]azanium;(2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoate is sourced from PubChem (CID 11763909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).