N,N-diethyl-11-methyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride

C26H26Cl2N4O — CID 90664605

IUPACN,N-diethyl-11-methyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride
SMILESCCN(CC)c1cc(C)c2nc3c4ccccc4/c(=N/c4ccncc4)cc-3oc2c1.Cl.Cl
InChIInChI=1S/C26H24N4O.2ClH/c1-4-30(5-2)19-14-17(3)25-23(15-19)31-24-16-22(28-18-10-12-27-13-11-18)20-8-6-7-9-21(20)26(24)29-25;;/h6-16H,4-5H2,1-3H3;2*1H/b28-22+;;
InChIKeyZRLFXJALCWINHR-UJDNFPNVSA-N
MW481.43 g/mol
LogP6.71
Rot. Bonds4

About N,N-diethyl-11-methyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride

N,N-diethyl-11-methyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride (PubChem CID 90664605) has the molecular formula C26H26Cl2N4O and a molecular weight of 481.43 g/mol. Its IUPAC name is N,N-diethyl-11-methyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride.

Molecular Properties

Compound NameN,N-diethyl-11-methyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride
PubChem CID90664605
Molecular FormulaC26H26Cl2N4O
Molecular Weight481.43 g/mol
Exact Mass480.15
IUPAC NameN,N-diethyl-11-methyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride
SMILESCCN(CC)c1cc(C)c2nc3c4ccccc4/c(=N/c4ccncc4)cc-3oc2c1.Cl.Cl
InChIInChI=1S/C26H24N4O.2ClH/c1-4-30(5-2)19-14-17(3)25-23(15-19)31-24-16-22(28-18-10-12-27-13-11-18)20-8-6-7-9-21(20)26(24)29-25;;/h6-16H,4-5H2,1-3H3;2*1H/b28-22+;;
InChIKeyZRLFXJALCWINHR-UJDNFPNVSA-N
XLogP6.71
TPSA54.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.43
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-11-methyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride?
The IUPAC name of N,N-diethyl-11-methyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride (CID 90664605) is N,N-diethyl-11-methyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride.
What is the SMILES notation for N,N-diethyl-11-methyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride?
The canonical SMILES for N,N-diethyl-11-methyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride is CCN(CC)c1cc(C)c2nc3c4ccccc4/c(=N/c4ccncc4)cc-3oc2c1.Cl.Cl.
What is the InChIKey of N,N-diethyl-11-methyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride?
The InChIKey is ZRLFXJALCWINHR-UJDNFPNVSA-N. The full InChI is InChI=1S/C26H24N4O.2ClH/c1-4-30(5-2)19-14-17(3)25-23(15-19)31-24-16-22(28-18-10-12-27-13-11-18)20-8-6-7-9-21(20)26(24)29-25;;/h6-16H,4-5H2,1-3H3;2*1H/b28-22+;;.
What are the key properties of N,N-diethyl-11-methyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride?
N,N-diethyl-11-methyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride has a molecular weight of 481.43 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-11-methyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride is sourced from PubChem (CID 90664605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).