5-(1-benzylpyridin-1-ium-4-yl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine chloride

C32H29ClN4O — CID 54581689

IUPAC5-(1-benzylpyridin-1-ium-4-yl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine chloride
SMILESCCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4cc[n+](Cc5ccccc5)cc4)cc-3oc2c1.[Cl-]
InChIInChI=1S/C32H29N4O.ClH/c1-3-36(4-2)25-14-15-28-30(20-25)37-31-21-29(26-12-8-9-13-27(26)32(31)34-28)33-24-16-18-35(19-17-24)22-23-10-6-5-7-11-23;/h5-21H,3-4,22H2,1-2H3;1H/q+1;/p-1
InChIKeyBJSAVLYRSXFKAD-UHFFFAOYSA-M
MW521.06 g/mol
LogP3.50
Rot. Bonds6

About 5-(1-benzylpyridin-1-ium-4-yl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine chloride

5-(1-benzylpyridin-1-ium-4-yl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine chloride (PubChem CID 54581689) has the molecular formula C32H29ClN4O and a molecular weight of 521.06 g/mol. Its IUPAC name is 5-(1-benzylpyridin-1-ium-4-yl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine chloride.

Molecular Properties

Compound Name5-(1-benzylpyridin-1-ium-4-yl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine chloride
PubChem CID54581689
Molecular FormulaC32H29ClN4O
Molecular Weight521.06 g/mol
Exact Mass520.20
IUPAC Name5-(1-benzylpyridin-1-ium-4-yl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine chloride
SMILESCCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4cc[n+](Cc5ccccc5)cc4)cc-3oc2c1.[Cl-]
InChIInChI=1S/C32H29N4O.ClH/c1-3-36(4-2)25-14-15-28-30(20-25)37-31-21-29(26-12-8-9-13-27(26)32(31)34-28)33-24-16-18-35(19-17-24)22-23-10-6-5-7-11-23;/h5-21H,3-4,22H2,1-2H3;1H/q+1;/p-1
InChIKeyBJSAVLYRSXFKAD-UHFFFAOYSA-M
XLogP3.50
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.06
LogP ≤ 53.50
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzylpyridin-1-ium-4-yl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine chloride?
The IUPAC name of 5-(1-benzylpyridin-1-ium-4-yl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine chloride (CID 54581689) is 5-(1-benzylpyridin-1-ium-4-yl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine chloride.
What is the SMILES notation for 5-(1-benzylpyridin-1-ium-4-yl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine chloride?
The canonical SMILES for 5-(1-benzylpyridin-1-ium-4-yl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine chloride is CCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4cc[n+](Cc5ccccc5)cc4)cc-3oc2c1.[Cl-].
What is the InChIKey of 5-(1-benzylpyridin-1-ium-4-yl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine chloride?
The InChIKey is BJSAVLYRSXFKAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H29N4O.ClH/c1-3-36(4-2)25-14-15-28-30(20-25)37-31-21-29(26-12-8-9-13-27(26)32(31)34-28)33-24-16-18-35(19-17-24)22-23-10-6-5-7-11-23;/h5-21H,3-4,22H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 5-(1-benzylpyridin-1-ium-4-yl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine chloride?
5-(1-benzylpyridin-1-ium-4-yl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine chloride has a molecular weight of 521.06 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzylpyridin-1-ium-4-yl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine chloride is sourced from PubChem (CID 54581689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).