3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanamide

C32H59F3N7O+ — CID 123221665

About 3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanamide

3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanamide (PubChem CID 123221665) has the molecular formula C32H59F3N7O+ and a molecular weight of 614.87 g/mol. Its IUPAC name is 3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanamide
• PubChem CID: 123221665
• Molecular Formula: C32H59F3N7O+
• Molecular Weight: 614.87 g/mol
• Exact Mass: 614.47
• IUPAC Name: 3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanamide
• SMILES: CCCC1(CC)CCCC(F)/C=[N+](/C)C(C(C(=O)NC2CNCCC2N2CCC(CN3CCC(F)(F)C3)CC2)C(N)N)C1
• InChI: InChI=1S/C32H58F3N7O/c1-4-11-31(5-2)12-6-7-24(33)21-40(3)27(18-31)28(29(36)37)30(43)39-25-19-38-14-8-26(25)42-15-9-23(10-16-42)20-41-17-13-32(34,35)22-41/h21,23-29,38H,4-20,22,36-37H2,1-3H3/p+1/b40-21-
• InChIKey: MFNJGCXMZOJZHZ-FFKGLWRNSA-O
• XLogP: 2.94
• TPSA: 102.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.87
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanamide?

The IUPAC name of 3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanamide (CID 123221665) is 3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanamide.

What is the SMILES notation for 3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanamide?

The canonical SMILES for 3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanamide is CCCC1(CC)CCCC(F)/C=[N+](/C)C(C(C(=O)NC2CNCCC2N2CCC(CN3CCC(F)(F)C3)CC2)C(N)N)C1.

What is the InChIKey of 3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanamide?

The InChIKey is MFNJGCXMZOJZHZ-FFKGLWRNSA-O. The full InChI is InChI=1S/C32H58F3N7O/c1-4-11-31(5-2)12-6-7-24(33)21-40(3)27(18-31)28(29(36)37)30(43)39-25-19-38-14-8-26(25)42-15-9-23(10-16-42)20-41-17-13-32(34,35)22-41/h21,23-29,38H,4-20,22,36-37H2,1-3H3/p+1/b40-21-.

What are the key properties of 3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanamide?

3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanamide has a molecular weight of 614.87 g/mol, XLogP of 2.94, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanamide is sourced from PubChem (CID 123221665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).