(7,8-dichloro-5-oxido-10-oxophenazin-10-ium-1-yl) 4-methylpiperazine-1-carboxylate

C18H16Cl2N4O4 — CID 135126619

IUPAC(7,8-dichloro-5-oxido-10-oxophenazin-10-ium-1-yl) 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)Oc2cccc3c2[n+](=O)c2cc(Cl)c(Cl)cc2n3[O-])CC1
InChIInChI=1S/C18H16Cl2N4O4/c1-21-5-7-22(8-6-21)18(25)28-16-4-2-3-13-17(16)24(27)15-10-12(20)11(19)9-14(15)23(13)26/h2-4,9-10H,5-8H2,1H3
InChIKeyDMVKJBJUYUGEFT-UHFFFAOYSA-N
MW423.26 g/mol
LogP3.11
Rot. Bonds1

About (7,8-dichloro-5-oxido-10-oxophenazin-10-ium-1-yl) 4-methylpiperazine-1-carboxylate

(7,8-dichloro-5-oxido-10-oxophenazin-10-ium-1-yl) 4-methylpiperazine-1-carboxylate (PubChem CID 135126619) has the molecular formula C18H16Cl2N4O4 and a molecular weight of 423.26 g/mol. Its IUPAC name is (7,8-dichloro-5-oxido-10-oxophenazin-10-ium-1-yl) 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(7,8-dichloro-5-oxido-10-oxophenazin-10-ium-1-yl) 4-methylpiperazine-1-carboxylate
PubChem CID135126619
Molecular FormulaC18H16Cl2N4O4
Molecular Weight423.26 g/mol
Exact Mass422.05
IUPAC Name(7,8-dichloro-5-oxido-10-oxophenazin-10-ium-1-yl) 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)Oc2cccc3c2[n+](=O)c2cc(Cl)c(Cl)cc2n3[O-])CC1
InChIInChI=1S/C18H16Cl2N4O4/c1-21-5-7-22(8-6-21)18(25)28-16-4-2-3-13-17(16)24(27)15-10-12(20)11(19)9-14(15)23(13)26/h2-4,9-10H,5-8H2,1H3
InChIKeyDMVKJBJUYUGEFT-UHFFFAOYSA-N
XLogP3.11
TPSA83.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (7,8-dichloro-5-oxido-10-oxophenazin-10-ium-1-yl) 4-methylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7,8-dichloro-5-oxido-10-oxophenazin-10-ium-1-yl) 4-methylpiperazine-1-carboxylate?
The IUPAC name of (7,8-dichloro-5-oxido-10-oxophenazin-10-ium-1-yl) 4-methylpiperazine-1-carboxylate (CID 135126619) is (7,8-dichloro-5-oxido-10-oxophenazin-10-ium-1-yl) 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for (7,8-dichloro-5-oxido-10-oxophenazin-10-ium-1-yl) 4-methylpiperazine-1-carboxylate?
The canonical SMILES for (7,8-dichloro-5-oxido-10-oxophenazin-10-ium-1-yl) 4-methylpiperazine-1-carboxylate is CN1CCN(C(=O)Oc2cccc3c2[n+](=O)c2cc(Cl)c(Cl)cc2n3[O-])CC1.
What is the InChIKey of (7,8-dichloro-5-oxido-10-oxophenazin-10-ium-1-yl) 4-methylpiperazine-1-carboxylate?
The InChIKey is DMVKJBJUYUGEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O4/c1-21-5-7-22(8-6-21)18(25)28-16-4-2-3-13-17(16)24(27)15-10-12(20)11(19)9-14(15)23(13)26/h2-4,9-10H,5-8H2,1H3.
What are the key properties of (7,8-dichloro-5-oxido-10-oxophenazin-10-ium-1-yl) 4-methylpiperazine-1-carboxylate?
(7,8-dichloro-5-oxido-10-oxophenazin-10-ium-1-yl) 4-methylpiperazine-1-carboxylate has a molecular weight of 423.26 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dichloro-5-oxido-10-oxophenazin-10-ium-1-yl) 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 135126619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).