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

C29H32Cl2N4O — CID 90664836

IUPACN,N-dibutyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride
SMILESCCCCN(CCCC)c1ccc2nc3c4ccccc4/c(=N/c4ccncc4)cc-3oc2c1.Cl.Cl
InChIInChI=1S/C29H30N4O.2ClH/c1-3-5-17-33(18-6-4-2)22-11-12-25-27(19-22)34-28-20-26(31-21-13-15-30-16-14-21)23-9-7-8-10-24(23)29(28)32-25;;/h7-16,19-20H,3-6,17-18H2,1-2H3;2*1H/b31-26+;;
InChIKeyLDWMNHNWEKTWKR-GFUILYMMSA-N
MW523.51 g/mol
LogP7.96
Rot. Bonds8

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

N,N-dibutyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride (PubChem CID 90664836) has the molecular formula C29H32Cl2N4O and a molecular weight of 523.51 g/mol. Its IUPAC name is N,N-dibutyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride.

Molecular Properties

Compound NameN,N-dibutyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride
PubChem CID90664836
Molecular FormulaC29H32Cl2N4O
Molecular Weight523.51 g/mol
Exact Mass522.20
IUPAC NameN,N-dibutyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride
SMILESCCCCN(CCCC)c1ccc2nc3c4ccccc4/c(=N/c4ccncc4)cc-3oc2c1.Cl.Cl
InChIInChI=1S/C29H30N4O.2ClH/c1-3-5-17-33(18-6-4-2)22-11-12-25-27(19-22)34-28-20-26(31-21-13-15-30-16-14-21)23-9-7-8-10-24(23)29(28)32-25;;/h7-16,19-20H,3-6,17-18H2,1-2H3;2*1H/b31-26+;;
InChIKeyLDWMNHNWEKTWKR-GFUILYMMSA-N
XLogP7.96
TPSA54.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.51
LogP ≤ 57.96
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-dibutyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride?
The IUPAC name of N,N-dibutyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride (CID 90664836) is N,N-dibutyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride.
What is the SMILES notation for N,N-dibutyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride?
The canonical SMILES for N,N-dibutyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride is CCCCN(CCCC)c1ccc2nc3c4ccccc4/c(=N/c4ccncc4)cc-3oc2c1.Cl.Cl.
What is the InChIKey of N,N-dibutyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride?
The InChIKey is LDWMNHNWEKTWKR-GFUILYMMSA-N. The full InChI is InChI=1S/C29H30N4O.2ClH/c1-3-5-17-33(18-6-4-2)22-11-12-25-27(19-22)34-28-20-26(31-21-13-15-30-16-14-21)23-9-7-8-10-24(23)29(28)32-25;;/h7-16,19-20H,3-6,17-18H2,1-2H3;2*1H/b31-26+;;.
What are the key properties of N,N-dibutyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride?
N,N-dibutyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride has a molecular weight of 523.51 g/mol, XLogP of 7.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine;dihydrochloride is sourced from PubChem (CID 90664836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).