N-[3-[3-methyl-6-(morpholin-4-ylmethyl)-1H-benzimidazol-3-ium-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[3-[1-methyl-6-(morpholin-4-ylmethyl)benzimidazol-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C56H69N8O8+ — CID 158962220

About N-[3-[3-methyl-6-(morpholin-4-ylmethyl)-1H-benzimidazol-3-ium-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[3-[1-methyl-6-(morpholin-4-ylmethyl)benzimidazol-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[3-[3-methyl-6-(morpholin-4-ylmethyl)-1H-benzimidazol-3-ium-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[3-[1-methyl-6-(morpholin-4-ylmethyl)benzimidazol-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 158962220) has the molecular formula C56H69N8O8+ and a molecular weight of 982.22 g/mol. Its IUPAC name is N-[3-[3-methyl-6-(morpholin-4-ylmethyl)-1H-benzimidazol-3-ium-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[3-[1-methyl-6-(morpholin-4-ylmethyl)benzimidazol-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-methyl-6-(morpholin-4-ylmethyl)-1H-benzimidazol-3-ium-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[3-[1-methyl-6-(morpholin-4-ylmethyl)benzimidazol-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• PubChem CID: 158962220
• Molecular Formula: C56H69N8O8+
• Molecular Weight: 982.22 g/mol
• Exact Mass: 981.52
• IUPAC Name: N-[3-[3-methyl-6-(morpholin-4-ylmethyl)-1H-benzimidazol-3-ium-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[3-[1-methyl-6-(morpholin-4-ylmethyl)benzimidazol-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• SMILES: C[n+]1c(C2CCCC(NC(=O)c3ccc4c(c3)OCCO4)C2)[nH]c2cc(CN3CCOCC3)ccc21.Cn1c(C2CCCC(NC(=O)c3ccc4c(c3)OCCO4)C2)nc2ccc(CN3CCOCC3)cc21
• InChI: InChI=1S/2C28H34N4O4/c1-31-24-7-5-19(18-32-9-11-34-12-10-32)15-23(24)30-27(31)20-3-2-4-22(16-20)29-28(33)21-6-8-25-26(17-21)36-14-13-35-25;1-31-24-15-19(18-32-9-11-34-12-10-32)5-7-23(24)30-27(31)20-3-2-4-22(16-20)29-28(33)21-6-8-25-26(17-21)36-14-13-35-25/h2*5-8,15,17,20,22H,2-4,9-14,16,18H2,1H3,(H,29,33)/p+1
• InChIKey: DDXZLNYPOGJQTO-UHFFFAOYSA-O
• XLogP: 6.68
• TPSA: 157.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.22
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-methyl-6-(morpholin-4-ylmethyl)-1H-benzimidazol-3-ium-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[3-[1-methyl-6-(morpholin-4-ylmethyl)benzimidazol-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The IUPAC name of N-[3-[3-methyl-6-(morpholin-4-ylmethyl)-1H-benzimidazol-3-ium-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[3-[1-methyl-6-(morpholin-4-ylmethyl)benzimidazol-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 158962220) is N-[3-[3-methyl-6-(morpholin-4-ylmethyl)-1H-benzimidazol-3-ium-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[3-[1-methyl-6-(morpholin-4-ylmethyl)benzimidazol-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

What is the SMILES notation for N-[3-[3-methyl-6-(morpholin-4-ylmethyl)-1H-benzimidazol-3-ium-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[3-[1-methyl-6-(morpholin-4-ylmethyl)benzimidazol-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The canonical SMILES for N-[3-[3-methyl-6-(morpholin-4-ylmethyl)-1H-benzimidazol-3-ium-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[3-[1-methyl-6-(morpholin-4-ylmethyl)benzimidazol-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is C[n+]1c(C2CCCC(NC(=O)c3ccc4c(c3)OCCO4)C2)[nH]c2cc(CN3CCOCC3)ccc21.Cn1c(C2CCCC(NC(=O)c3ccc4c(c3)OCCO4)C2)nc2ccc(CN3CCOCC3)cc21.

What is the InChIKey of N-[3-[3-methyl-6-(morpholin-4-ylmethyl)-1H-benzimidazol-3-ium-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[3-[1-methyl-6-(morpholin-4-ylmethyl)benzimidazol-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The InChIKey is DDXZLNYPOGJQTO-UHFFFAOYSA-O. The full InChI is InChI=1S/2C28H34N4O4/c1-31-24-7-5-19(18-32-9-11-34-12-10-32)15-23(24)30-27(31)20-3-2-4-22(16-20)29-28(33)21-6-8-25-26(17-21)36-14-13-35-25;1-31-24-15-19(18-32-9-11-34-12-10-32)5-7-23(24)30-27(31)20-3-2-4-22(16-20)29-28(33)21-6-8-25-26(17-21)36-14-13-35-25/h2*5-8,15,17,20,22H,2-4,9-14,16,18H2,1H3,(H,29,33)/p+1.

What are the key properties of N-[3-[3-methyl-6-(morpholin-4-ylmethyl)-1H-benzimidazol-3-ium-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[3-[1-methyl-6-(morpholin-4-ylmethyl)benzimidazol-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

N-[3-[3-methyl-6-(morpholin-4-ylmethyl)-1H-benzimidazol-3-ium-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[3-[1-methyl-6-(morpholin-4-ylmethyl)benzimidazol-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 982.22 g/mol, XLogP of 6.68, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-methyl-6-(morpholin-4-ylmethyl)-1H-benzimidazol-3-ium-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[3-[1-methyl-6-(morpholin-4-ylmethyl)benzimidazol-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 158962220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).