3,5-diamino-N-[[5-(2-aminoethoxy)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide chloride

C23H31Cl2N9O4 — CID 160747485

About 3,5-diamino-N-[[5-(2-aminoethoxy)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide chloride

3,5-diamino-N-[[5-(2-aminoethoxy)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide chloride (PubChem CID 160747485) has the molecular formula C23H31Cl2N9O4 and a molecular weight of 568.47 g/mol. Its IUPAC name is 3,5-diamino-N-[[5-(2-aminoethoxy)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide chloride.

Molecular Properties

• Compound Name: 3,5-diamino-N-[[5-(2-aminoethoxy)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide chloride
• PubChem CID: 160747485
• Molecular Formula: C23H31Cl2N9O4
• Molecular Weight: 568.47 g/mol
• Exact Mass: 567.19
• IUPAC Name: 3,5-diamino-N-[[5-(2-aminoethoxy)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide chloride
• SMILES: CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC(=O)N2CCOCC2)c2ccc(OCCN)cc21.[Cl-]
• InChI: InChI=1S/C23H30ClN9O4.ClH/c1-2-32-16-11-14(37-8-5-25)3-4-15(16)33(13-18(34)31-6-9-36-10-7-31)17(32)12-28-23(35)19-21(26)30-22(27)20(24)29-19;/h3-4,11H,2,5-10,12-13,25H2,1H3,(H4-,26,27,28,30,35);1H
• InChIKey: KLGZPEWMURVPQX-UHFFFAOYSA-N
• XLogP: -3.31
• TPSA: 180.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.47
LogP ≤ 5	-3.31
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-N-[[5-(2-aminoethoxy)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide chloride?

The IUPAC name of 3,5-diamino-N-[[5-(2-aminoethoxy)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide chloride (CID 160747485) is 3,5-diamino-N-[[5-(2-aminoethoxy)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide chloride.

What is the SMILES notation for 3,5-diamino-N-[[5-(2-aminoethoxy)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide chloride?

The canonical SMILES for 3,5-diamino-N-[[5-(2-aminoethoxy)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide chloride is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC(=O)N2CCOCC2)c2ccc(OCCN)cc21.[Cl-].

What is the InChIKey of 3,5-diamino-N-[[5-(2-aminoethoxy)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide chloride?

The InChIKey is KLGZPEWMURVPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN9O4.ClH/c1-2-32-16-11-14(37-8-5-25)3-4-15(16)33(13-18(34)31-6-9-36-10-7-31)17(32)12-28-23(35)19-21(26)30-22(27)20(24)29-19;/h3-4,11H,2,5-10,12-13,25H2,1H3,(H4-,26,27,28,30,35);1H.

What are the key properties of 3,5-diamino-N-[[5-(2-aminoethoxy)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide chloride?

3,5-diamino-N-[[5-(2-aminoethoxy)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide chloride has a molecular weight of 568.47 g/mol, XLogP of -3.31, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[[5-(2-aminoethoxy)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide chloride is sourced from PubChem (CID 160747485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).