1-aminoethylidene-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-[7-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]-7-azaspiro[3.5]nonane-2-carboximidoyl]azanium

C65H97F5N9O11+ — CID 176953773

About 1-aminoethylidene-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-[7-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]-7-azaspiro[3.5]nonane-2-carboximidoyl]azanium

1-aminoethylidene-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-[7-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]-7-azaspiro[3.5]nonane-2-carboximidoyl]azanium (PubChem CID 176953773) has the molecular formula C65H97F5N9O11+ and a molecular weight of 1275.53 g/mol. Its IUPAC name is 1-aminoethylidene-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-[7-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]-7-azaspiro[3.5]nonane-2-carboximidoyl]azanium.

Molecular Properties

• Compound Name: 1-aminoethylidene-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-[7-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]-7-azaspiro[3.5]nonane-2-carboximidoyl]azanium
• PubChem CID: 176953773
• Molecular Formula: C65H97F5N9O11+
• Molecular Weight: 1275.53 g/mol
• Exact Mass: 1274.72
• IUPAC Name: 1-aminoethylidene-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-[7-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]-7-azaspiro[3.5]nonane-2-carboximidoyl]azanium
• SMILES: [H]/N=C(C1CC2(CCN(CCCCc3cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc4c(F)cc(F)cc4F)nn3)CC2)C1)/[N+](=C(/C)N)C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
• InChI: InChI=1S/C65H96F5N9O11/c1-48(71)79(56-43-54-10-11-55(44-56)78(54)21-14-59(49-7-3-2-4-8-49)73-63(81)50-12-16-65(69,70)17-13-50)62(72)51-45-64(46-51)18-22-76(23-19-64)20-6-5-9-53-47-77(75-74-53)24-26-83-28-30-85-32-34-87-36-38-89-40-39-88-37-35-86-33-31-84-29-27-82-25-15-60(80)90-61-57(67)41-52(66)42-58(61)68/h2-4,7-8,41-42,47,50-51,54-56,59,71-72H,5-6,9-40,43-46H2,1H3,(H,73,81)/p+1/b72-62+/t54?,55?,56?,59-/m0/s1
• InChIKey: DRYWUNGSWXPADR-JCVIEUDXSA-O
• XLogP: 8.07
• TPSA: 219.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 41
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1275.53
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-aminoethylidene-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-[7-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]-7-azaspiro[3.5]nonane-2-carboximidoyl]azanium?

The IUPAC name of 1-aminoethylidene-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-[7-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]-7-azaspiro[3.5]nonane-2-carboximidoyl]azanium (CID 176953773) is 1-aminoethylidene-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-[7-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]-7-azaspiro[3.5]nonane-2-carboximidoyl]azanium.

What is the SMILES notation for 1-aminoethylidene-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-[7-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]-7-azaspiro[3.5]nonane-2-carboximidoyl]azanium?

The canonical SMILES for 1-aminoethylidene-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-[7-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]-7-azaspiro[3.5]nonane-2-carboximidoyl]azanium is [H]/N=C(C1CC2(CCN(CCCCc3cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc4c(F)cc(F)cc4F)nn3)CC2)C1)/[N+](=C(/C)N)C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1.

What is the InChIKey of 1-aminoethylidene-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-[7-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]-7-azaspiro[3.5]nonane-2-carboximidoyl]azanium?

The InChIKey is DRYWUNGSWXPADR-JCVIEUDXSA-O. The full InChI is InChI=1S/C65H96F5N9O11/c1-48(71)79(56-43-54-10-11-55(44-56)78(54)21-14-59(49-7-3-2-4-8-49)73-63(81)50-12-16-65(69,70)17-13-50)62(72)51-45-64(46-51)18-22-76(23-19-64)20-6-5-9-53-47-77(75-74-53)24-26-83-28-30-85-32-34-87-36-38-89-40-39-88-37-35-86-33-31-84-29-27-82-25-15-60(80)90-61-57(67)41-52(66)42-58(61)68/h2-4,7-8,41-42,47,50-51,54-56,59,71-72H,5-6,9-40,43-46H2,1H3,(H,73,81)/p+1/b72-62+/t54?,55?,56?,59-/m0/s1.

What are the key properties of 1-aminoethylidene-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-[7-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]-7-azaspiro[3.5]nonane-2-carboximidoyl]azanium?

1-aminoethylidene-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-[7-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]-7-azaspiro[3.5]nonane-2-carboximidoyl]azanium has a molecular weight of 1275.53 g/mol, XLogP of 8.07, 41 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-aminoethylidene-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-[7-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]-7-azaspiro[3.5]nonane-2-carboximidoyl]azanium is sourced from PubChem (CID 176953773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).