3,5-diamino-6-chloro-N-[[1-ethyl-3-(oxolan-2-ylmethyl)-5-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;fluoromethane

C29H36ClFN9O4+ — CID 145120996

About 3,5-diamino-6-chloro-N-[[1-ethyl-3-(oxolan-2-ylmethyl)-5-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;fluoromethane

3,5-diamino-6-chloro-N-[[1-ethyl-3-(oxolan-2-ylmethyl)-5-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;fluoromethane (PubChem CID 145120996) has the molecular formula C29H36ClFN9O4+ and a molecular weight of 629.12 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[[1-ethyl-3-(oxolan-2-ylmethyl)-5-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;fluoromethane.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[[1-ethyl-3-(oxolan-2-ylmethyl)-5-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;fluoromethane
• PubChem CID: 145120996
• Molecular Formula: C29H36ClFN9O4+
• Molecular Weight: 629.12 g/mol
• Exact Mass: 628.26
• IUPAC Name: 3,5-diamino-6-chloro-N-[[1-ethyl-3-(oxolan-2-ylmethyl)-5-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;fluoromethane
• SMILES: CC[n+]1c(CNC(=O)c2nc(Cl)c(N)nc2N)n(CC2CCCO2)c2cc(OCC(=O)NCc3ccccn3)ccc21.CF
• InChI: InChI=1S/C28H32ClN9O4.CH3F/c1-2-37-20-9-8-18(42-16-22(39)33-13-17-6-3-4-10-32-17)12-21(20)38(15-19-7-5-11-41-19)23(37)14-34-28(40)24-26(30)36-27(31)25(29)35-24;1-2/h3-4,6,8-10,12,19H,2,5,7,11,13-16H2,1H3,(H5-,30,31,33,34,36,39,40);1H3/p+1
• InChIKey: WOGIFDAQWRVDMC-UHFFFAOYSA-O
• XLogP: 2.34
• TPSA: 176.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.12
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[[1-ethyl-3-(oxolan-2-ylmethyl)-5-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;fluoromethane?

The IUPAC name of 3,5-diamino-6-chloro-N-[[1-ethyl-3-(oxolan-2-ylmethyl)-5-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;fluoromethane (CID 145120996) is 3,5-diamino-6-chloro-N-[[1-ethyl-3-(oxolan-2-ylmethyl)-5-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;fluoromethane.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[[1-ethyl-3-(oxolan-2-ylmethyl)-5-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;fluoromethane?

The canonical SMILES for 3,5-diamino-6-chloro-N-[[1-ethyl-3-(oxolan-2-ylmethyl)-5-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;fluoromethane is CC[n+]1c(CNC(=O)c2nc(Cl)c(N)nc2N)n(CC2CCCO2)c2cc(OCC(=O)NCc3ccccn3)ccc21.CF.

What is the InChIKey of 3,5-diamino-6-chloro-N-[[1-ethyl-3-(oxolan-2-ylmethyl)-5-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;fluoromethane?

The InChIKey is WOGIFDAQWRVDMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H32ClN9O4.CH3F/c1-2-37-20-9-8-18(42-16-22(39)33-13-17-6-3-4-10-32-17)12-21(20)38(15-19-7-5-11-41-19)23(37)14-34-28(40)24-26(30)36-27(31)25(29)35-24;1-2/h3-4,6,8-10,12,19H,2,5,7,11,13-16H2,1H3,(H5-,30,31,33,34,36,39,40);1H3/p+1.

What are the key properties of 3,5-diamino-6-chloro-N-[[1-ethyl-3-(oxolan-2-ylmethyl)-5-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;fluoromethane?

3,5-diamino-6-chloro-N-[[1-ethyl-3-(oxolan-2-ylmethyl)-5-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;fluoromethane has a molecular weight of 629.12 g/mol, XLogP of 2.34, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[[1-ethyl-3-(oxolan-2-ylmethyl)-5-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;fluoromethane is sourced from PubChem (CID 145120996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).