N,N-diethyl-5-ethyliminobenzo[a]phenothiazin-9-amine;hydrochloride

C22H24ClN3S — CID 10430951

IUPACN,N-diethyl-5-ethyliminobenzo[a]phenothiazin-9-amine;hydrochloride
SMILESCC/N=c1\cc2sc3cc(N(CC)CC)ccc3nc-2c2ccccc12.Cl
InChIInChI=1S/C22H23N3S.ClH/c1-4-23-19-14-21-22(17-10-8-7-9-16(17)19)24-18-12-11-15(13-20(18)26-21)25(5-2)6-3;/h7-14H,4-6H2,1-3H3;1H/b23-19+;
InChIKeyQYNCZLPRFXWLEN-IMPZXOFZSA-N
MW397.98 g/mol
LogP5.74
Rot. Bonds4

About N,N-diethyl-5-ethyliminobenzo[a]phenothiazin-9-amine;hydrochloride

N,N-diethyl-5-ethyliminobenzo[a]phenothiazin-9-amine;hydrochloride (PubChem CID 10430951) has the molecular formula C22H24ClN3S and a molecular weight of 397.98 g/mol. Its IUPAC name is N,N-diethyl-5-ethyliminobenzo[a]phenothiazin-9-amine;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-5-ethyliminobenzo[a]phenothiazin-9-amine;hydrochloride
PubChem CID10430951
Molecular FormulaC22H24ClN3S
Molecular Weight397.98 g/mol
Exact Mass397.14
IUPAC NameN,N-diethyl-5-ethyliminobenzo[a]phenothiazin-9-amine;hydrochloride
SMILESCC/N=c1\cc2sc3cc(N(CC)CC)ccc3nc-2c2ccccc12.Cl
InChIInChI=1S/C22H23N3S.ClH/c1-4-23-19-14-21-22(17-10-8-7-9-16(17)19)24-18-12-11-15(13-20(18)26-21)25(5-2)6-3;/h7-14H,4-6H2,1-3H3;1H/b23-19+;
InChIKeyQYNCZLPRFXWLEN-IMPZXOFZSA-N
XLogP5.74
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.98
LogP ≤ 55.74
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-ethyliminobenzo[a]phenothiazin-9-amine;hydrochloride?
The IUPAC name of N,N-diethyl-5-ethyliminobenzo[a]phenothiazin-9-amine;hydrochloride (CID 10430951) is N,N-diethyl-5-ethyliminobenzo[a]phenothiazin-9-amine;hydrochloride.
What is the SMILES notation for N,N-diethyl-5-ethyliminobenzo[a]phenothiazin-9-amine;hydrochloride?
The canonical SMILES for N,N-diethyl-5-ethyliminobenzo[a]phenothiazin-9-amine;hydrochloride is CC/N=c1\cc2sc3cc(N(CC)CC)ccc3nc-2c2ccccc12.Cl.
What is the InChIKey of N,N-diethyl-5-ethyliminobenzo[a]phenothiazin-9-amine;hydrochloride?
The InChIKey is QYNCZLPRFXWLEN-IMPZXOFZSA-N. The full InChI is InChI=1S/C22H23N3S.ClH/c1-4-23-19-14-21-22(17-10-8-7-9-16(17)19)24-18-12-11-15(13-20(18)26-21)25(5-2)6-3;/h7-14H,4-6H2,1-3H3;1H/b23-19+;.
What are the key properties of N,N-diethyl-5-ethyliminobenzo[a]phenothiazin-9-amine;hydrochloride?
N,N-diethyl-5-ethyliminobenzo[a]phenothiazin-9-amine;hydrochloride has a molecular weight of 397.98 g/mol, XLogP of 5.74, 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-ethyliminobenzo[a]phenothiazin-9-amine;hydrochloride is sourced from PubChem (CID 10430951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).