N,N-dipropyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride

C27H28Cl2N4O — CID 90664835

IUPACN,N-dipropyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride
SMILESCCCN(CCC)c1ccc2nc3c4ccccc4/c(=N/c4ccncc4)cc-3oc2c1.Cl.Cl
InChIInChI=1S/C27H26N4O.2ClH/c1-3-15-31(16-4-2)20-9-10-23-25(17-20)32-26-18-24(29-19-11-13-28-14-12-19)21-7-5-6-8-22(21)27(26)30-23;;/h5-14,17-18H,3-4,15-16H2,1-2H3;2*1H/b29-24+;;
InChIKeyQTQAKGQWFFLYDV-KNPTUQFPSA-N
MW495.45 g/mol
LogP7.18
Rot. Bonds6

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

N,N-dipropyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride (PubChem CID 90664835) has the molecular formula C27H28Cl2N4O and a molecular weight of 495.45 g/mol. Its IUPAC name is N,N-dipropyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride.

Molecular Properties

Compound NameN,N-dipropyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride
PubChem CID90664835
Molecular FormulaC27H28Cl2N4O
Molecular Weight495.45 g/mol
Exact Mass494.16
IUPAC NameN,N-dipropyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride
SMILESCCCN(CCC)c1ccc2nc3c4ccccc4/c(=N/c4ccncc4)cc-3oc2c1.Cl.Cl
InChIInChI=1S/C27H26N4O.2ClH/c1-3-15-31(16-4-2)20-9-10-23-25(17-20)32-26-18-24(29-19-11-13-28-14-12-19)21-7-5-6-8-22(21)27(26)30-23;;/h5-14,17-18H,3-4,15-16H2,1-2H3;2*1H/b29-24+;;
InChIKeyQTQAKGQWFFLYDV-KNPTUQFPSA-N
XLogP7.18
TPSA54.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.45
LogP ≤ 57.18
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-dipropyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride?
The IUPAC name of N,N-dipropyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride (CID 90664835) is N,N-dipropyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride.
What is the SMILES notation for N,N-dipropyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride?
The canonical SMILES for N,N-dipropyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride is CCCN(CCC)c1ccc2nc3c4ccccc4/c(=N/c4ccncc4)cc-3oc2c1.Cl.Cl.
What is the InChIKey of N,N-dipropyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride?
The InChIKey is QTQAKGQWFFLYDV-KNPTUQFPSA-N. The full InChI is InChI=1S/C27H26N4O.2ClH/c1-3-15-31(16-4-2)20-9-10-23-25(17-20)32-26-18-24(29-19-11-13-28-14-12-19)21-7-5-6-8-22(21)27(26)30-23;;/h5-14,17-18H,3-4,15-16H2,1-2H3;2*1H/b29-24+;;.
What are the key properties of N,N-dipropyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride?
N,N-dipropyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride has a molecular weight of 495.45 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dipropyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride is sourced from PubChem (CID 90664835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).