2-aminoethanol;6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride

C35H42ClN3O7 — CID 69462326

IUPAC2-aminoethanol;6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride
SMILESCOc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC.Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO.[Cl-]
InChIInChI=1S/C21H18NO4.C12H17NO2.C2H7NO.ClH/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22;1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10;3-1-2-4;/h4-10H,11H2,1-3H3;7-8,10,15H,2-6H2,1H3;4H,1-3H2;1H/q+1;;;/p-1
InChIKeyLWLJBRXOHTYUAW-UHFFFAOYSA-M
MW652.19 g/mol
LogP2.10
Rot. Bonds4

About 2-aminoethanol;6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride

2-aminoethanol;6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride (PubChem CID 69462326) has the molecular formula C35H42ClN3O7 and a molecular weight of 652.19 g/mol. Its IUPAC name is 2-aminoethanol;6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride.

Molecular Properties

Compound Name2-aminoethanol;6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride
PubChem CID69462326
Molecular FormulaC35H42ClN3O7
Molecular Weight652.19 g/mol
Exact Mass651.27
IUPAC Name2-aminoethanol;6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride
SMILESCOc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC.Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO.[Cl-]
InChIInChI=1S/C21H18NO4.C12H17NO2.C2H7NO.ClH/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22;1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10;3-1-2-4;/h4-10H,11H2,1-3H3;7-8,10,15H,2-6H2,1H3;4H,1-3H2;1H/q+1;;;/p-1
InChIKeyLWLJBRXOHTYUAW-UHFFFAOYSA-M
XLogP2.10
TPSA129.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.19
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride?
The IUPAC name of 2-aminoethanol;6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride (CID 69462326) is 2-aminoethanol;6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride.
What is the SMILES notation for 2-aminoethanol;6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride?
The canonical SMILES for 2-aminoethanol;6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride is COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC.Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO.[Cl-].
What is the InChIKey of 2-aminoethanol;6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride?
The InChIKey is LWLJBRXOHTYUAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18NO4.C12H17NO2.C2H7NO.ClH/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22;1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10;3-1-2-4;/h4-10H,11H2,1-3H3;7-8,10,15H,2-6H2,1H3;4H,1-3H2;1H/q+1;;;/p-1.
What are the key properties of 2-aminoethanol;6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride?
2-aminoethanol;6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride has a molecular weight of 652.19 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride is sourced from PubChem (CID 69462326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).