deuterioethane;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclohexane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-(methylamino)cyclohexane-1-carboxylate;methane;tritiomethane;dihydrochloride

C48H72Cl2N6O8 — CID 160834033

IUPACdeuterioethane;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclohexane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-(methylamino)cyclohexane-1-carboxylate;methane;tritiomethane;dihydrochloride
SMILESC.C.CNC1(C(=O)OCOC(=O)/C=C/c2ccc(Cn3ccnc3)cc2)CCCCC1.Cl.Cl.NC1(C(=O)OCOC(=O)/C=C/c2ccc(Cn3ccnc3)cc2)CCCCC1.[2H]CC.[3H]C
InChIInChI=1S/C22H27N3O4.C21H25N3O4.C2H6.3CH4.2ClH/c1-23-22(11-3-2-4-12-22)21(27)29-17-28-20(26)10-9-18-5-7-19(8-6-18)15-25-14-13-24-16-25;22-21(10-2-1-3-11-21)20(26)28-16-27-19(25)9-8-17-4-6-18(7-5-17)14-24-13-12-23-15-24;1-2;;;;;/h5-10,13-14,16,23H,2-4,11-12,15,17H2,1H3;4-9,12-13,15H,1-3,10-11,14,16,22H2;1-2H3;3*1H4;2*1H/b10-9+;9-8+;;;;;;/i;;1D;1T;;;;
InChIKeyRDOXVAFOYOXZRF-IKUMWEITSA-N
MW935.06 g/mol
LogP9.34
Rot. Bonds15

About deuterioethane;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclohexane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-(methylamino)cyclohexane-1-carboxylate;methane;tritiomethane;dihydrochloride

deuterioethane;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclohexane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-(methylamino)cyclohexane-1-carboxylate;methane;tritiomethane;dihydrochloride (PubChem CID 160834033) has the molecular formula C48H72Cl2N6O8 and a molecular weight of 935.06 g/mol. Its IUPAC name is deuterioethane;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclohexane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-(methylamino)cyclohexane-1-carboxylate;methane;tritiomethane;dihydrochloride.

Molecular Properties

Compound Namedeuterioethane;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclohexane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-(methylamino)cyclohexane-1-carboxylate;methane;tritiomethane;dihydrochloride
PubChem CID160834033
Molecular FormulaC48H72Cl2N6O8
Molecular Weight935.06 g/mol
Exact Mass933.49
IUPAC Namedeuterioethane;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclohexane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-(methylamino)cyclohexane-1-carboxylate;methane;tritiomethane;dihydrochloride
SMILESC.C.CNC1(C(=O)OCOC(=O)/C=C/c2ccc(Cn3ccnc3)cc2)CCCCC1.Cl.Cl.NC1(C(=O)OCOC(=O)/C=C/c2ccc(Cn3ccnc3)cc2)CCCCC1.[2H]CC.[3H]C
InChIInChI=1S/C22H27N3O4.C21H25N3O4.C2H6.3CH4.2ClH/c1-23-22(11-3-2-4-12-22)21(27)29-17-28-20(26)10-9-18-5-7-19(8-6-18)15-25-14-13-24-16-25;22-21(10-2-1-3-11-21)20(26)28-16-27-19(25)9-8-17-4-6-18(7-5-17)14-24-13-12-23-15-24;1-2;;;;;/h5-10,13-14,16,23H,2-4,11-12,15,17H2,1H3;4-9,12-13,15H,1-3,10-11,14,16,22H2;1-2H3;3*1H4;2*1H/b10-9+;9-8+;;;;;;/i;;1D;1T;;;;
InChIKeyRDOXVAFOYOXZRF-IKUMWEITSA-N
XLogP9.34
TPSA178.89 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.06
LogP ≤ 59.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze deuterioethane;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclohexane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-(methylamino)cyclohexane-1-carboxylate;methane;tritiomethane;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of deuterioethane;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclohexane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-(methylamino)cyclohexane-1-carboxylate;methane;tritiomethane;dihydrochloride?
The IUPAC name of deuterioethane;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclohexane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-(methylamino)cyclohexane-1-carboxylate;methane;tritiomethane;dihydrochloride (CID 160834033) is deuterioethane;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclohexane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-(methylamino)cyclohexane-1-carboxylate;methane;tritiomethane;dihydrochloride.
What is the SMILES notation for deuterioethane;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclohexane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-(methylamino)cyclohexane-1-carboxylate;methane;tritiomethane;dihydrochloride?
The canonical SMILES for deuterioethane;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclohexane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-(methylamino)cyclohexane-1-carboxylate;methane;tritiomethane;dihydrochloride is C.C.CNC1(C(=O)OCOC(=O)/C=C/c2ccc(Cn3ccnc3)cc2)CCCCC1.Cl.Cl.NC1(C(=O)OCOC(=O)/C=C/c2ccc(Cn3ccnc3)cc2)CCCCC1.[2H]CC.[3H]C.
What is the InChIKey of deuterioethane;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclohexane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-(methylamino)cyclohexane-1-carboxylate;methane;tritiomethane;dihydrochloride?
The InChIKey is RDOXVAFOYOXZRF-IKUMWEITSA-N. The full InChI is InChI=1S/C22H27N3O4.C21H25N3O4.C2H6.3CH4.2ClH/c1-23-22(11-3-2-4-12-22)21(27)29-17-28-20(26)10-9-18-5-7-19(8-6-18)15-25-14-13-24-16-25;22-21(10-2-1-3-11-21)20(26)28-16-27-19(25)9-8-17-4-6-18(7-5-17)14-24-13-12-23-15-24;1-2;;;;;/h5-10,13-14,16,23H,2-4,11-12,15,17H2,1H3;4-9,12-13,15H,1-3,10-11,14,16,22H2;1-2H3;3*1H4;2*1H/b10-9+;9-8+;;;;;;/i;;1D;1T;;;;.
What are the key properties of deuterioethane;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclohexane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-(methylamino)cyclohexane-1-carboxylate;methane;tritiomethane;dihydrochloride?
deuterioethane;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclohexane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-(methylamino)cyclohexane-1-carboxylate;methane;tritiomethane;dihydrochloride has a molecular weight of 935.06 g/mol, XLogP of 9.34, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for deuterioethane;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-aminocyclohexane-1-carboxylate;[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyl]oxymethyl 1-(methylamino)cyclohexane-1-carboxylate;methane;tritiomethane;dihydrochloride is sourced from PubChem (CID 160834033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).