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

C22H23N3S — CID 6850904

IUPACN,N-diethyl-5-ethyliminobenzo[a]phenothiazin-9-amine
SMILESCC/N=c1\cc2sc3cc(N(CC)CC)ccc3nc-2c2ccccc12
InChIInChI=1S/C22H23N3S/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/b23-19+
InChIKeyOTBUNUJZMOCLRE-FCDQGJHFSA-N
MW361.51 g/mol
LogP5.32
Rot. Bonds4

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

N,N-diethyl-5-ethyliminobenzo[a]phenothiazin-9-amine (PubChem CID 6850904) has the molecular formula C22H23N3S and a molecular weight of 361.51 g/mol. Its IUPAC name is N,N-diethyl-5-ethyliminobenzo[a]phenothiazin-9-amine.

Molecular Properties

Compound NameN,N-diethyl-5-ethyliminobenzo[a]phenothiazin-9-amine
PubChem CID6850904
Molecular FormulaC22H23N3S
Molecular Weight361.51 g/mol
Exact Mass361.16
IUPAC NameN,N-diethyl-5-ethyliminobenzo[a]phenothiazin-9-amine
SMILESCC/N=c1\cc2sc3cc(N(CC)CC)ccc3nc-2c2ccccc12
InChIInChI=1S/C22H23N3S/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/b23-19+
InChIKeyOTBUNUJZMOCLRE-FCDQGJHFSA-N
XLogP5.32
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.51
LogP ≤ 55.32
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?
The IUPAC name of N,N-diethyl-5-ethyliminobenzo[a]phenothiazin-9-amine (CID 6850904) is N,N-diethyl-5-ethyliminobenzo[a]phenothiazin-9-amine.
What is the SMILES notation for N,N-diethyl-5-ethyliminobenzo[a]phenothiazin-9-amine?
The canonical SMILES for N,N-diethyl-5-ethyliminobenzo[a]phenothiazin-9-amine is CC/N=c1\cc2sc3cc(N(CC)CC)ccc3nc-2c2ccccc12.
What is the InChIKey of N,N-diethyl-5-ethyliminobenzo[a]phenothiazin-9-amine?
The InChIKey is OTBUNUJZMOCLRE-FCDQGJHFSA-N. The full InChI is InChI=1S/C22H23N3S/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/b23-19+.
What are the key properties of N,N-diethyl-5-ethyliminobenzo[a]phenothiazin-9-amine?
N,N-diethyl-5-ethyliminobenzo[a]phenothiazin-9-amine has a molecular weight of 361.51 g/mol, XLogP of 5.32, 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 is sourced from PubChem (CID 6850904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).