benzyl 6-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate

C39H43N3O4 — CID 102005998

About benzyl 6-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate

benzyl 6-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate (PubChem CID 102005998) has the molecular formula C39H43N3O4 and a molecular weight of 617.79 g/mol. Its IUPAC name is benzyl 6-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate.

Molecular Properties

• Compound Name: benzyl 6-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate
• PubChem CID: 102005998
• Molecular Formula: C39H43N3O4
• Molecular Weight: 617.79 g/mol
• Exact Mass: 617.33
• IUPAC Name: benzyl 6-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate
• SMILES: CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)NCCCCCC(=O)OCc3ccccc3)c-2cc1C
• InChI: InChI=1S/C39H43N3O4/c1-5-40-33-23-35-31(21-26(33)3)38(32-22-27(4)34(41-6-2)24-36(32)46-35)29-17-12-13-18-30(29)39(44)42-20-14-8-11-19-37(43)45-25-28-15-9-7-10-16-28/h7,9-10,12-13,15-18,21-24,40H,5-6,8,11,14,19-20,25H2,1-4H3,(H,42,44)/b41-34+
• InChIKey: WJXUTGXEHTYRES-MYGQCYSGSA-N
• XLogP: 8.21
• TPSA: 92.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.79
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate?

The IUPAC name of benzyl 6-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate (CID 102005998) is benzyl 6-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate.

What is the SMILES notation for benzyl 6-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate?

The canonical SMILES for benzyl 6-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate is CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)NCCCCCC(=O)OCc3ccccc3)c-2cc1C.

What is the InChIKey of benzyl 6-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate?

The InChIKey is WJXUTGXEHTYRES-MYGQCYSGSA-N. The full InChI is InChI=1S/C39H43N3O4/c1-5-40-33-23-35-31(21-26(33)3)38(32-22-27(4)34(41-6-2)24-36(32)46-35)29-17-12-13-18-30(29)39(44)42-20-14-8-11-19-37(43)45-25-28-15-9-7-10-16-28/h7,9-10,12-13,15-18,21-24,40H,5-6,8,11,14,19-20,25H2,1-4H3,(H,42,44)/b41-34+.

What are the key properties of benzyl 6-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate?

benzyl 6-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate has a molecular weight of 617.79 g/mol, XLogP of 8.21, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate is sourced from PubChem (CID 102005998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).