3-[5-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl]-5-[2-(2-hydroxyethoxy)ethoxy]cyclopentane-1,2-diol

C25H32F2N5O5S+ — CID 123619918

About 3-[5-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl]-5-[2-(2-hydroxyethoxy)ethoxy]cyclopentane-1,2-diol

3-[5-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl]-5-[2-(2-hydroxyethoxy)ethoxy]cyclopentane-1,2-diol (PubChem CID 123619918) has the molecular formula C25H32F2N5O5S+ and a molecular weight of 552.62 g/mol. Its IUPAC name is 3-[5-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl]-5-[2-(2-hydroxyethoxy)ethoxy]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: 3-[5-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl]-5-[2-(2-hydroxyethoxy)ethoxy]cyclopentane-1,2-diol
• PubChem CID: 123619918
• Molecular Formula: C25H32F2N5O5S+
• Molecular Weight: 552.62 g/mol
• Exact Mass: 552.21
• IUPAC Name: 3-[5-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl]-5-[2-(2-hydroxyethoxy)ethoxy]cyclopentane-1,2-diol
• SMILES: CCCSc1nc(NC2CC2c2ccc(F)c(F)c2)c2c(n1)[N+](C1CC(OCCOCCO)C(O)C1O)=N2
• InChI: InChI=1S/C25H31F2N5O5S/c1-2-9-38-25-29-23(28-17-11-14(17)13-3-4-15(26)16(27)10-13)20-24(30-25)32(31-20)18-12-19(22(35)21(18)34)37-8-7-36-6-5-33/h3-4,10,14,17-19,21-22,33-35H,2,5-9,11-12H2,1H3/p+1
• InChIKey: WDVFMYNYAAWJMO-UHFFFAOYSA-O
• XLogP: 2.85
• TPSA: 132.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.62
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl]-5-[2-(2-hydroxyethoxy)ethoxy]cyclopentane-1,2-diol?

The IUPAC name of 3-[5-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl]-5-[2-(2-hydroxyethoxy)ethoxy]cyclopentane-1,2-diol (CID 123619918) is 3-[5-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl]-5-[2-(2-hydroxyethoxy)ethoxy]cyclopentane-1,2-diol.

What is the SMILES notation for 3-[5-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl]-5-[2-(2-hydroxyethoxy)ethoxy]cyclopentane-1,2-diol?

The canonical SMILES for 3-[5-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl]-5-[2-(2-hydroxyethoxy)ethoxy]cyclopentane-1,2-diol is CCCSc1nc(NC2CC2c2ccc(F)c(F)c2)c2c(n1)[N+](C1CC(OCCOCCO)C(O)C1O)=N2.

What is the InChIKey of 3-[5-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl]-5-[2-(2-hydroxyethoxy)ethoxy]cyclopentane-1,2-diol?

The InChIKey is WDVFMYNYAAWJMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H31F2N5O5S/c1-2-9-38-25-29-23(28-17-11-14(17)13-3-4-15(26)16(27)10-13)20-24(30-25)32(31-20)18-12-19(22(35)21(18)34)37-8-7-36-6-5-33/h3-4,10,14,17-19,21-22,33-35H,2,5-9,11-12H2,1H3/p+1.

What are the key properties of 3-[5-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl]-5-[2-(2-hydroxyethoxy)ethoxy]cyclopentane-1,2-diol?

3-[5-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl]-5-[2-(2-hydroxyethoxy)ethoxy]cyclopentane-1,2-diol has a molecular weight of 552.62 g/mol, XLogP of 2.85, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl]-5-[2-(2-hydroxyethoxy)ethoxy]cyclopentane-1,2-diol is sourced from PubChem (CID 123619918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).