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

C50H59N6O8+ — CID 157173761

IUPACN-[3-[6-(methoxymethyl)-3-methyl-1H-benzimidazol-3-ium-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[3-[6-(methoxymethyl)-1-methylbenzimidazol-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOCc1ccc2c(c1)[nH]c(C1CCCC(NC(=O)c3ccc4c(c3)OCCO4)C1)[n+]2C.COCc1ccc2nc(C3CCCC(NC(=O)c4ccc5c(c4)OCCO5)C3)n(C)c2c1
InChIInChI=1S/2C25H29N3O4/c1-28-21-8-6-16(15-30-2)12-20(21)27-24(28)17-4-3-5-19(13-17)26-25(29)18-7-9-22-23(14-18)32-11-10-31-22;1-28-21-12-16(15-30-2)6-8-20(21)27-24(28)17-4-3-5-19(13-17)26-25(29)18-7-9-22-23(14-18)32-11-10-31-22/h2*6-9,12,14,17,19H,3-5,10-11,13,15H2,1-2H3,(H,26,29)/p+1
InChIKeyIVRSWUHBWVGIHB-UHFFFAOYSA-O
MW872.06 g/mol
LogP7.31
Rot. Bonds10

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

N-[3-[6-(methoxymethyl)-3-methyl-1H-benzimidazol-3-ium-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[3-[6-(methoxymethyl)-1-methylbenzimidazol-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 157173761) has the molecular formula C50H59N6O8+ and a molecular weight of 872.06 g/mol. Its IUPAC name is N-[3-[6-(methoxymethyl)-3-methyl-1H-benzimidazol-3-ium-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[3-[6-(methoxymethyl)-1-methylbenzimidazol-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[3-[6-(methoxymethyl)-3-methyl-1H-benzimidazol-3-ium-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[3-[6-(methoxymethyl)-1-methylbenzimidazol-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID157173761
Molecular FormulaC50H59N6O8+
Molecular Weight872.06 g/mol
Exact Mass871.44
IUPAC NameN-[3-[6-(methoxymethyl)-3-methyl-1H-benzimidazol-3-ium-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[3-[6-(methoxymethyl)-1-methylbenzimidazol-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOCc1ccc2c(c1)[nH]c(C1CCCC(NC(=O)c3ccc4c(c3)OCCO4)C1)[n+]2C.COCc1ccc2nc(C3CCCC(NC(=O)c4ccc5c(c4)OCCO5)C3)n(C)c2c1
InChIInChI=1S/2C25H29N3O4/c1-28-21-8-6-16(15-30-2)12-20(21)27-24(28)17-4-3-5-19(13-17)26-25(29)18-7-9-22-23(14-18)32-11-10-31-22;1-28-21-12-16(15-30-2)6-8-20(21)27-24(28)17-4-3-5-19(13-17)26-25(29)18-7-9-22-23(14-18)32-11-10-31-22/h2*6-9,12,14,17,19H,3-5,10-11,13,15H2,1-2H3,(H,26,29)/p+1
InChIKeyIVRSWUHBWVGIHB-UHFFFAOYSA-O
XLogP7.31
TPSA151.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.06
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-[6-(methoxymethyl)-3-methyl-1H-benzimidazol-3-ium-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[3-[6-(methoxymethyl)-1-methylbenzimidazol-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(methoxymethyl)-3-methyl-1H-benzimidazol-3-ium-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[3-[6-(methoxymethyl)-1-methylbenzimidazol-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[3-[6-(methoxymethyl)-3-methyl-1H-benzimidazol-3-ium-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[3-[6-(methoxymethyl)-1-methylbenzimidazol-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 157173761) is N-[3-[6-(methoxymethyl)-3-methyl-1H-benzimidazol-3-ium-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[3-[6-(methoxymethyl)-1-methylbenzimidazol-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[3-[6-(methoxymethyl)-3-methyl-1H-benzimidazol-3-ium-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[3-[6-(methoxymethyl)-1-methylbenzimidazol-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[3-[6-(methoxymethyl)-3-methyl-1H-benzimidazol-3-ium-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[3-[6-(methoxymethyl)-1-methylbenzimidazol-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is COCc1ccc2c(c1)[nH]c(C1CCCC(NC(=O)c3ccc4c(c3)OCCO4)C1)[n+]2C.COCc1ccc2nc(C3CCCC(NC(=O)c4ccc5c(c4)OCCO5)C3)n(C)c2c1.
What is the InChIKey of N-[3-[6-(methoxymethyl)-3-methyl-1H-benzimidazol-3-ium-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[3-[6-(methoxymethyl)-1-methylbenzimidazol-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is IVRSWUHBWVGIHB-UHFFFAOYSA-O. The full InChI is InChI=1S/2C25H29N3O4/c1-28-21-8-6-16(15-30-2)12-20(21)27-24(28)17-4-3-5-19(13-17)26-25(29)18-7-9-22-23(14-18)32-11-10-31-22;1-28-21-12-16(15-30-2)6-8-20(21)27-24(28)17-4-3-5-19(13-17)26-25(29)18-7-9-22-23(14-18)32-11-10-31-22/h2*6-9,12,14,17,19H,3-5,10-11,13,15H2,1-2H3,(H,26,29)/p+1.
What are the key properties of N-[3-[6-(methoxymethyl)-3-methyl-1H-benzimidazol-3-ium-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[3-[6-(methoxymethyl)-1-methylbenzimidazol-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[3-[6-(methoxymethyl)-3-methyl-1H-benzimidazol-3-ium-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[3-[6-(methoxymethyl)-1-methylbenzimidazol-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 872.06 g/mol, XLogP of 7.31, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(methoxymethyl)-3-methyl-1H-benzimidazol-3-ium-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[3-[6-(methoxymethyl)-1-methylbenzimidazol-2-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 157173761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).