(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) acetate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) N,N-dimethylcarbamate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) pyrrolidine-1-carboxylate

C68H64N12O20 — CID 159966159

IUPAC(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) acetate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) N,N-dimethylcarbamate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) pyrrolidine-1-carboxylate
SMILESCOc1cccc2c1[n+]([O-])c1cccc(OC(=O)N(C)C)c1[n+]2[O-].COc1cccc2c1[n+]([O-])c1cccc(OC(=O)N3CCCC3)c1[n+]2[O-].COc1cccc2c1[n+]([O-])c1cccc(OC(=O)N3CCN(C)CC3)c1[n+]2[O-].COc1cccc2c1[n+]([O-])c1cccc(OC(C)=O)c1[n+]2[O-]
InChIInChI=1S/C19H20N4O5.C18H17N3O5.C16H15N3O5.C15H12N2O5/c1-20-9-11-21(12-10-20)19(24)28-16-8-4-6-14-18(16)23(26)13-5-3-7-15(27-2)17(13)22(14)25;1-25-14-8-4-6-12-16(14)20(23)13-7-5-9-15(17(13)21(12)24)26-18(22)19-10-2-3-11-19;1-17(2)16(20)24-13-9-5-7-11-15(13)19(22)10-6-4-8-12(23-3)14(10)18(11)21;1-9(18)22-13-8-4-6-11-15(13)17(20)10-5-3-7-12(21-2)14(10)16(11)19/h3-8H,9-12H2,1-2H3;4-9H,2-3,10-11H2,1H3;4-9H,1-3H3;3-8H,1-2H3
InChIKeyODYOGLROGJNZFK-UHFFFAOYSA-N
MW1369.32 g/mol
LogP5.40
Rot. Bonds8

About (6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) acetate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) N,N-dimethylcarbamate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) pyrrolidine-1-carboxylate

(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) acetate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) N,N-dimethylcarbamate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) pyrrolidine-1-carboxylate (PubChem CID 159966159) has the molecular formula C68H64N12O20 and a molecular weight of 1369.32 g/mol. Its IUPAC name is (6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) acetate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) N,N-dimethylcarbamate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) acetate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) N,N-dimethylcarbamate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) pyrrolidine-1-carboxylate
PubChem CID159966159
Molecular FormulaC68H64N12O20
Molecular Weight1369.32 g/mol
Exact Mass1368.44
IUPAC Name(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) acetate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) N,N-dimethylcarbamate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) pyrrolidine-1-carboxylate
SMILESCOc1cccc2c1[n+]([O-])c1cccc(OC(=O)N(C)C)c1[n+]2[O-].COc1cccc2c1[n+]([O-])c1cccc(OC(=O)N3CCCC3)c1[n+]2[O-].COc1cccc2c1[n+]([O-])c1cccc(OC(=O)N3CCN(C)CC3)c1[n+]2[O-].COc1cccc2c1[n+]([O-])c1cccc(OC(C)=O)c1[n+]2[O-]
InChIInChI=1S/C19H20N4O5.C18H17N3O5.C16H15N3O5.C15H12N2O5/c1-20-9-11-21(12-10-20)19(24)28-16-8-4-6-14-18(16)23(26)13-5-3-7-15(27-2)17(13)22(14)25;1-25-14-8-4-6-12-16(14)20(23)13-7-5-9-15(17(13)21(12)24)26-18(22)19-10-2-3-11-19;1-17(2)16(20)24-13-9-5-7-11-15(13)19(22)10-6-4-8-12(23-3)14(10)18(11)21;1-9(18)22-13-8-4-6-11-15(13)17(20)10-5-3-7-12(21-2)14(10)16(11)19/h3-8H,9-12H2,1-2H3;4-9H,2-3,10-11H2,1H3;4-9H,1-3H3;3-8H,1-2H3
InChIKeyODYOGLROGJNZFK-UHFFFAOYSA-N
XLogP5.40
TPSA370.60 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds8
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001369.32
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) acetate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) N,N-dimethylcarbamate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) acetate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) N,N-dimethylcarbamate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) pyrrolidine-1-carboxylate?
The IUPAC name of (6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) acetate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) N,N-dimethylcarbamate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) pyrrolidine-1-carboxylate (CID 159966159) is (6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) acetate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) N,N-dimethylcarbamate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) pyrrolidine-1-carboxylate.
What is the SMILES notation for (6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) acetate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) N,N-dimethylcarbamate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) pyrrolidine-1-carboxylate?
The canonical SMILES for (6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) acetate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) N,N-dimethylcarbamate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) pyrrolidine-1-carboxylate is COc1cccc2c1[n+]([O-])c1cccc(OC(=O)N(C)C)c1[n+]2[O-].COc1cccc2c1[n+]([O-])c1cccc(OC(=O)N3CCCC3)c1[n+]2[O-].COc1cccc2c1[n+]([O-])c1cccc(OC(=O)N3CCN(C)CC3)c1[n+]2[O-].COc1cccc2c1[n+]([O-])c1cccc(OC(C)=O)c1[n+]2[O-].
What is the InChIKey of (6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) acetate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) N,N-dimethylcarbamate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) pyrrolidine-1-carboxylate?
The InChIKey is ODYOGLROGJNZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5.C18H17N3O5.C16H15N3O5.C15H12N2O5/c1-20-9-11-21(12-10-20)19(24)28-16-8-4-6-14-18(16)23(26)13-5-3-7-15(27-2)17(13)22(14)25;1-25-14-8-4-6-12-16(14)20(23)13-7-5-9-15(17(13)21(12)24)26-18(22)19-10-2-3-11-19;1-17(2)16(20)24-13-9-5-7-11-15(13)19(22)10-6-4-8-12(23-3)14(10)18(11)21;1-9(18)22-13-8-4-6-11-15(13)17(20)10-5-3-7-12(21-2)14(10)16(11)19/h3-8H,9-12H2,1-2H3;4-9H,2-3,10-11H2,1H3;4-9H,1-3H3;3-8H,1-2H3.
What are the key properties of (6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) acetate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) N,N-dimethylcarbamate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) pyrrolidine-1-carboxylate?
(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) acetate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) N,N-dimethylcarbamate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) pyrrolidine-1-carboxylate has a molecular weight of 1369.32 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) acetate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) N,N-dimethylcarbamate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) 4-methylpiperazine-1-carboxylate;(6-methoxy-5,10-dioxidophenazine-5,10-diium-1-yl) pyrrolidine-1-carboxylate is sourced from PubChem (CID 159966159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).