dipotassium;5-(chloromethyl)-1-methyl-2-nitroimidazole;hydride;methane;methyl 5-(1-hydroxyethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate;methyl 2-hydroxy-5-(1-hydroxyethyl)benzoate;oxido formate

C32H41ClK2N6O15 — CID 159897276

IUPACdipotassium;5-(chloromethyl)-1-methyl-2-nitroimidazole;hydride;methane;methyl 5-(1-hydroxyethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate;methyl 2-hydroxy-5-(1-hydroxyethyl)benzoate;oxido formate
SMILESC.COC(=O)c1cc(C(C)O)ccc1O.COC(=O)c1cc(C(C)O)ccc1OCc1cnc([N+](=O)[O-])n1C.Cn1c(CCl)cnc1[N+](=O)[O-].O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C15H17N3O6.C10H12O4.C5H6ClN3O2.CH2O3.CH4.2K.H/c1-9(19)10-4-5-13(12(6-10)14(20)23-3)24-8-11-7-16-15(17(11)2)18(21)22;1-6(11)7-3-4-9(12)8(5-7)10(13)14-2;1-8-4(2-6)3-7-5(8)9(10)11;2-1-4-3;;;;/h4-7,9,19H,8H2,1-3H3;3-6,11-12H,1-2H3;3H,2H2,1H3;1,3H;1H4;;;/q;;;;;2*+1;-1/p-1
InChIKeyQBKUDIRUGDPOIZ-UHFFFAOYSA-M
MW863.36 g/mol
LogP-2.76
Rot. Bonds11

About dipotassium;5-(chloromethyl)-1-methyl-2-nitroimidazole;hydride;methane;methyl 5-(1-hydroxyethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate;methyl 2-hydroxy-5-(1-hydroxyethyl)benzoate;oxido formate

dipotassium;5-(chloromethyl)-1-methyl-2-nitroimidazole;hydride;methane;methyl 5-(1-hydroxyethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate;methyl 2-hydroxy-5-(1-hydroxyethyl)benzoate;oxido formate (PubChem CID 159897276) has the molecular formula C32H41ClK2N6O15 and a molecular weight of 863.36 g/mol. Its IUPAC name is dipotassium;5-(chloromethyl)-1-methyl-2-nitroimidazole;hydride;methane;methyl 5-(1-hydroxyethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate;methyl 2-hydroxy-5-(1-hydroxyethyl)benzoate;oxido formate.

Molecular Properties

Compound Namedipotassium;5-(chloromethyl)-1-methyl-2-nitroimidazole;hydride;methane;methyl 5-(1-hydroxyethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate;methyl 2-hydroxy-5-(1-hydroxyethyl)benzoate;oxido formate
PubChem CID159897276
Molecular FormulaC32H41ClK2N6O15
Molecular Weight863.36 g/mol
Exact Mass862.16
IUPAC Namedipotassium;5-(chloromethyl)-1-methyl-2-nitroimidazole;hydride;methane;methyl 5-(1-hydroxyethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate;methyl 2-hydroxy-5-(1-hydroxyethyl)benzoate;oxido formate
SMILESC.COC(=O)c1cc(C(C)O)ccc1O.COC(=O)c1cc(C(C)O)ccc1OCc1cnc([N+](=O)[O-])n1C.Cn1c(CCl)cnc1[N+](=O)[O-].O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C15H17N3O6.C10H12O4.C5H6ClN3O2.CH2O3.CH4.2K.H/c1-9(19)10-4-5-13(12(6-10)14(20)23-3)24-8-11-7-16-15(17(11)2)18(21)22;1-6(11)7-3-4-9(12)8(5-7)10(13)14-2;1-8-4(2-6)3-7-5(8)9(10)11;2-1-4-3;;;;/h4-7,9,19H,8H2,1-3H3;3-6,11-12H,1-2H3;3H,2H2,1H3;1,3H;1H4;;;/q;;;;;2*+1;-1/p-1
InChIKeyQBKUDIRUGDPOIZ-UHFFFAOYSA-M
XLogP-2.76
TPSA293.80 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.36
LogP ≤ 5-2.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dipotassium;5-(chloromethyl)-1-methyl-2-nitroimidazole;hydride;methane;methyl 5-(1-hydroxyethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate;methyl 2-hydroxy-5-(1-hydroxyethyl)benzoate;oxido formate with MolForge

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Related Compounds

1-[4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-3-nitrophenyl]ethanol
CID 89385671
methyl 5-[bis(2-bromoethylamino)phosphoryloxymethyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate
CID 89385630
methyl 2-(2,2-difluoroethoxy)-5-(1-hydroxyethyl)benzoate
CID 166001159
2-amino-N-[5-(hydroxymethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]acetamide
CID 146424854
methyl 4-(1-hydroxyethyl)-2-nitrobenzoate
CID 59164419
5-(butan-2-yloxymethyl)-1-methyl-2-nitroimidazole
CID 129031728
methyl 5-[(1R)-1-aminoethyl]-2-hydroxybenzoate
CID 131104948
(1R)-1-[3-chloro-4-[(3-methylimidazol-4-yl)methoxy]phenyl]ethanol
CID 113389943
methyl 2-[4-(1-hydroxyethyl)-2-nitrophenoxy]acetate
CID 176611664
methyl 2-[(4-chlorophenyl)methoxy]-5-nitrobenzoate
CID 91681746
5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole
CID 122606363
methyl 2-hydroxy-5-(1,2,3-trihydroxypropyl)benzoate
CID 170818438

Frequently Asked Questions

What is the IUPAC name of dipotassium;5-(chloromethyl)-1-methyl-2-nitroimidazole;hydride;methane;methyl 5-(1-hydroxyethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate;methyl 2-hydroxy-5-(1-hydroxyethyl)benzoate;oxido formate?
The IUPAC name of dipotassium;5-(chloromethyl)-1-methyl-2-nitroimidazole;hydride;methane;methyl 5-(1-hydroxyethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate;methyl 2-hydroxy-5-(1-hydroxyethyl)benzoate;oxido formate (CID 159897276) is dipotassium;5-(chloromethyl)-1-methyl-2-nitroimidazole;hydride;methane;methyl 5-(1-hydroxyethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate;methyl 2-hydroxy-5-(1-hydroxyethyl)benzoate;oxido formate.
What is the SMILES notation for dipotassium;5-(chloromethyl)-1-methyl-2-nitroimidazole;hydride;methane;methyl 5-(1-hydroxyethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate;methyl 2-hydroxy-5-(1-hydroxyethyl)benzoate;oxido formate?
The canonical SMILES for dipotassium;5-(chloromethyl)-1-methyl-2-nitroimidazole;hydride;methane;methyl 5-(1-hydroxyethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate;methyl 2-hydroxy-5-(1-hydroxyethyl)benzoate;oxido formate is C.COC(=O)c1cc(C(C)O)ccc1O.COC(=O)c1cc(C(C)O)ccc1OCc1cnc([N+](=O)[O-])n1C.Cn1c(CCl)cnc1[N+](=O)[O-].O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;5-(chloromethyl)-1-methyl-2-nitroimidazole;hydride;methane;methyl 5-(1-hydroxyethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate;methyl 2-hydroxy-5-(1-hydroxyethyl)benzoate;oxido formate?
The InChIKey is QBKUDIRUGDPOIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17N3O6.C10H12O4.C5H6ClN3O2.CH2O3.CH4.2K.H/c1-9(19)10-4-5-13(12(6-10)14(20)23-3)24-8-11-7-16-15(17(11)2)18(21)22;1-6(11)7-3-4-9(12)8(5-7)10(13)14-2;1-8-4(2-6)3-7-5(8)9(10)11;2-1-4-3;;;;/h4-7,9,19H,8H2,1-3H3;3-6,11-12H,1-2H3;3H,2H2,1H3;1,3H;1H4;;;/q;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;5-(chloromethyl)-1-methyl-2-nitroimidazole;hydride;methane;methyl 5-(1-hydroxyethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate;methyl 2-hydroxy-5-(1-hydroxyethyl)benzoate;oxido formate?
dipotassium;5-(chloromethyl)-1-methyl-2-nitroimidazole;hydride;methane;methyl 5-(1-hydroxyethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate;methyl 2-hydroxy-5-(1-hydroxyethyl)benzoate;oxido formate has a molecular weight of 863.36 g/mol, XLogP of -2.76, 11 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;5-(chloromethyl)-1-methyl-2-nitroimidazole;hydride;methane;methyl 5-(1-hydroxyethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate;methyl 2-hydroxy-5-(1-hydroxyethyl)benzoate;oxido formate is sourced from PubChem (CID 159897276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).