3,5-diamino-N-[[5-[2-(2-aminoethylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide

C21H29ClN9O3+ — CID 122420186

About 3,5-diamino-N-[[5-[2-(2-aminoethylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[[5-[2-(2-aminoethylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide (PubChem CID 122420186) has the molecular formula C21H29ClN9O3+ and a molecular weight of 490.98 g/mol. Its IUPAC name is 3,5-diamino-N-[[5-[2-(2-aminoethylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[[5-[2-(2-aminoethylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide
• PubChem CID: 122420186
• Molecular Formula: C21H29ClN9O3+
• Molecular Weight: 490.98 g/mol
• Exact Mass: 490.21
• IUPAC Name: 3,5-diamino-N-[[5-[2-(2-aminoethylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide
• SMILES: CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2ccc(OCC(=O)NCCN)cc21
• InChI: InChI=1S/C21H28ClN9O3/c1-3-30-13-6-5-12(34-11-15(32)26-8-7-23)9-14(13)31(4-2)16(30)10-27-21(33)17-19(24)29-20(25)18(22)28-17/h5-6,9H,3-4,7-8,10-11,23H2,1-2H3,(H5-,24,25,26,27,29,32,33)/p+1
• InChIKey: SPKOSLXXTRZJMX-UHFFFAOYSA-O
• XLogP: -0.04
• TPSA: 180.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.98
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-(2-aminoethylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-N-[[5-[2-(2-aminoethylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide (CID 122420186) is 3,5-diamino-N-[[5-[2-(2-aminoethylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-N-[[5-[2-(2-aminoethylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-N-[[5-[2-(2-aminoethylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2ccc(OCC(=O)NCCN)cc21.

What is the InChIKey of 3,5-diamino-N-[[5-[2-(2-aminoethylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide?

The InChIKey is SPKOSLXXTRZJMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28ClN9O3/c1-3-30-13-6-5-12(34-11-15(32)26-8-7-23)9-14(13)31(4-2)16(30)10-27-21(33)17-19(24)29-20(25)18(22)28-17/h5-6,9H,3-4,7-8,10-11,23H2,1-2H3,(H5-,24,25,26,27,29,32,33)/p+1.

What are the key properties of 3,5-diamino-N-[[5-[2-(2-aminoethylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide?

3,5-diamino-N-[[5-[2-(2-aminoethylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 490.98 g/mol, XLogP of -0.04, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[[5-[2-(2-aminoethylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 122420186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).