diethyl-[5-(hydrazinecarbonylamino)benzo[a]phenoxazin-9-ylidene]azanium chloride

C21H22ClN5O2 — CID 170900482

IUPACdiethyl-[5-(hydrazinecarbonylamino)benzo[a]phenoxazin-9-ylidene]azanium chloride
SMILESCC[N+](CC)=c1ccc2nc3c(cc(NC(=O)NN)c4ccccc43)oc-2c1.[Cl-]
InChIInChI=1S/C21H21N5O2.ClH/c1-3-26(4-2)13-9-10-16-18(11-13)28-19-12-17(24-21(27)25-22)14-7-5-6-8-15(14)20(19)23-16;/h5-12H,3-4H2,1-2H3,(H3,22,23,24,25,27);1H
InChIKeyWKEXBZQKYSYRJT-UHFFFAOYSA-N
MW411.89 g/mol
LogP-0.10
Rot. Bonds3

About diethyl-[5-(hydrazinecarbonylamino)benzo[a]phenoxazin-9-ylidene]azanium chloride

diethyl-[5-(hydrazinecarbonylamino)benzo[a]phenoxazin-9-ylidene]azanium chloride (PubChem CID 170900482) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is diethyl-[5-(hydrazinecarbonylamino)benzo[a]phenoxazin-9-ylidene]azanium chloride.

Molecular Properties

Compound Namediethyl-[5-(hydrazinecarbonylamino)benzo[a]phenoxazin-9-ylidene]azanium chloride
PubChem CID170900482
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Namediethyl-[5-(hydrazinecarbonylamino)benzo[a]phenoxazin-9-ylidene]azanium chloride
SMILESCC[N+](CC)=c1ccc2nc3c(cc(NC(=O)NN)c4ccccc43)oc-2c1.[Cl-]
InChIInChI=1S/C21H21N5O2.ClH/c1-3-26(4-2)13-9-10-16-18(11-13)28-19-12-17(24-21(27)25-22)14-7-5-6-8-15(14)20(19)23-16;/h5-12H,3-4H2,1-2H3,(H3,22,23,24,25,27);1H
InChIKeyWKEXBZQKYSYRJT-UHFFFAOYSA-N
XLogP-0.10
TPSA96.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-[5-(hydrazinecarbonylamino)benzo[a]phenoxazin-9-ylidene]azanium chloride?
The IUPAC name of diethyl-[5-(hydrazinecarbonylamino)benzo[a]phenoxazin-9-ylidene]azanium chloride (CID 170900482) is diethyl-[5-(hydrazinecarbonylamino)benzo[a]phenoxazin-9-ylidene]azanium chloride.
What is the SMILES notation for diethyl-[5-(hydrazinecarbonylamino)benzo[a]phenoxazin-9-ylidene]azanium chloride?
The canonical SMILES for diethyl-[5-(hydrazinecarbonylamino)benzo[a]phenoxazin-9-ylidene]azanium chloride is CC[N+](CC)=c1ccc2nc3c(cc(NC(=O)NN)c4ccccc43)oc-2c1.[Cl-].
What is the InChIKey of diethyl-[5-(hydrazinecarbonylamino)benzo[a]phenoxazin-9-ylidene]azanium chloride?
The InChIKey is WKEXBZQKYSYRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2.ClH/c1-3-26(4-2)13-9-10-16-18(11-13)28-19-12-17(24-21(27)25-22)14-7-5-6-8-15(14)20(19)23-16;/h5-12H,3-4H2,1-2H3,(H3,22,23,24,25,27);1H.
What are the key properties of diethyl-[5-(hydrazinecarbonylamino)benzo[a]phenoxazin-9-ylidene]azanium chloride?
diethyl-[5-(hydrazinecarbonylamino)benzo[a]phenoxazin-9-ylidene]azanium chloride has a molecular weight of 411.89 g/mol, XLogP of -0.10, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[5-(hydrazinecarbonylamino)benzo[a]phenoxazin-9-ylidene]azanium chloride is sourced from PubChem (CID 170900482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).