2-(dimethylamino)ethyl-dimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]azanium;trifluoromethanesulfonate

C38H45F3N4O10S — CID 91582417

About 2-(dimethylamino)ethyl-dimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]azanium;trifluoromethanesulfonate

2-(dimethylamino)ethyl-dimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]azanium;trifluoromethanesulfonate (PubChem CID 91582417) has the molecular formula C38H45F3N4O10S and a molecular weight of 806.86 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl-dimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]azanium;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: 2-(dimethylamino)ethyl-dimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]azanium;trifluoromethanesulfonate
• PubChem CID: 91582417
• Molecular Formula: C38H45F3N4O10S
• Molecular Weight: 806.86 g/mol
• Exact Mass: 806.28
• IUPAC Name: 2-(dimethylamino)ethyl-dimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]azanium;trifluoromethanesulfonate
• SMILES: CC(C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(COc3cccc4c(CC[N+](C)(C)CCN(C)C)cccc34)[C@H](C)[C@H]12.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C37H45N4O7.CHF3O3S/c1-23(2)32-33-24(3)30(34(39(33)35(32)42)37(44)48-36(43)26-14-16-27(17-15-26)40(45)46)22-47-31-13-9-11-28-25(10-8-12-29(28)31)18-20-41(6,7)21-19-38(4)5;2-1(3,4)8(5,6)7/h8-17,23-24,32-33H,18-22H2,1-7H3;(H,5,6,7)/q+1;/p-1/t24-,32+,33+;/m0./s1
• InChIKey: BVRKBFHSWAVXHC-NMCQOJARSA-M
• XLogP: 5.13
• TPSA: 176.49 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.86
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl-dimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]azanium;trifluoromethanesulfonate?

The IUPAC name of 2-(dimethylamino)ethyl-dimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]azanium;trifluoromethanesulfonate (CID 91582417) is 2-(dimethylamino)ethyl-dimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]azanium;trifluoromethanesulfonate.

What is the SMILES notation for 2-(dimethylamino)ethyl-dimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]azanium;trifluoromethanesulfonate?

The canonical SMILES for 2-(dimethylamino)ethyl-dimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]azanium;trifluoromethanesulfonate is CC(C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(COc3cccc4c(CC[N+](C)(C)CCN(C)C)cccc34)[C@H](C)[C@H]12.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of 2-(dimethylamino)ethyl-dimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]azanium;trifluoromethanesulfonate?

The InChIKey is BVRKBFHSWAVXHC-NMCQOJARSA-M. The full InChI is InChI=1S/C37H45N4O7.CHF3O3S/c1-23(2)32-33-24(3)30(34(39(33)35(32)42)37(44)48-36(43)26-14-16-27(17-15-26)40(45)46)22-47-31-13-9-11-28-25(10-8-12-29(28)31)18-20-41(6,7)21-19-38(4)5;2-1(3,4)8(5,6)7/h8-17,23-24,32-33H,18-22H2,1-7H3;(H,5,6,7)/q+1;/p-1/t24-,32+,33+;/m0./s1.

What are the key properties of 2-(dimethylamino)ethyl-dimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]azanium;trifluoromethanesulfonate?

2-(dimethylamino)ethyl-dimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]azanium;trifluoromethanesulfonate has a molecular weight of 806.86 g/mol, XLogP of 5.13, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)ethyl-dimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]azanium;trifluoromethanesulfonate is sourced from PubChem (CID 91582417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).