N,N-diethyl-5-phenyliminobenzo[a]phenoxazin-9-amine;hydrochloride

C26H24ClN3O — CID 54580677

IUPACN,N-diethyl-5-phenyliminobenzo[a]phenoxazin-9-amine;hydrochloride
SMILESCCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4ccccc4)cc-3oc2c1.Cl
InChIInChI=1S/C26H23N3O.ClH/c1-3-29(4-2)19-14-15-22-24(16-19)30-25-17-23(27-18-10-6-5-7-11-18)20-12-8-9-13-21(20)26(25)28-22;/h5-17H,3-4H2,1-2H3;1H/b27-23+;
InChIKeyCSUIHLQHYFBFBL-VZXOMLSWSA-N
MW429.95 g/mol
LogP6.59
Rot. Bonds4

About N,N-diethyl-5-phenyliminobenzo[a]phenoxazin-9-amine;hydrochloride

N,N-diethyl-5-phenyliminobenzo[a]phenoxazin-9-amine;hydrochloride (PubChem CID 54580677) has the molecular formula C26H24ClN3O and a molecular weight of 429.95 g/mol. Its IUPAC name is N,N-diethyl-5-phenyliminobenzo[a]phenoxazin-9-amine;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-5-phenyliminobenzo[a]phenoxazin-9-amine;hydrochloride
PubChem CID54580677
Molecular FormulaC26H24ClN3O
Molecular Weight429.95 g/mol
Exact Mass429.16
IUPAC NameN,N-diethyl-5-phenyliminobenzo[a]phenoxazin-9-amine;hydrochloride
SMILESCCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4ccccc4)cc-3oc2c1.Cl
InChIInChI=1S/C26H23N3O.ClH/c1-3-29(4-2)19-14-15-22-24(16-19)30-25-17-23(27-18-10-6-5-7-11-18)20-12-8-9-13-21(20)26(25)28-22;/h5-17H,3-4H2,1-2H3;1H/b27-23+;
InChIKeyCSUIHLQHYFBFBL-VZXOMLSWSA-N
XLogP6.59
TPSA41.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.95
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 N,N-diethyl-5-phenyliminobenzo[a]phenoxazin-9-amine;hydrochloride?
The IUPAC name of N,N-diethyl-5-phenyliminobenzo[a]phenoxazin-9-amine;hydrochloride (CID 54580677) is N,N-diethyl-5-phenyliminobenzo[a]phenoxazin-9-amine;hydrochloride.
What is the SMILES notation for N,N-diethyl-5-phenyliminobenzo[a]phenoxazin-9-amine;hydrochloride?
The canonical SMILES for N,N-diethyl-5-phenyliminobenzo[a]phenoxazin-9-amine;hydrochloride is CCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4ccccc4)cc-3oc2c1.Cl.
What is the InChIKey of N,N-diethyl-5-phenyliminobenzo[a]phenoxazin-9-amine;hydrochloride?
The InChIKey is CSUIHLQHYFBFBL-VZXOMLSWSA-N. The full InChI is InChI=1S/C26H23N3O.ClH/c1-3-29(4-2)19-14-15-22-24(16-19)30-25-17-23(27-18-10-6-5-7-11-18)20-12-8-9-13-21(20)26(25)28-22;/h5-17H,3-4H2,1-2H3;1H/b27-23+;.
What are the key properties of N,N-diethyl-5-phenyliminobenzo[a]phenoxazin-9-amine;hydrochloride?
N,N-diethyl-5-phenyliminobenzo[a]phenoxazin-9-amine;hydrochloride has a molecular weight of 429.95 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-phenyliminobenzo[a]phenoxazin-9-amine;hydrochloride is sourced from PubChem (CID 54580677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).