N,N-diethyl-5-(1-methylpyridin-1-ium-4-yl)iminobenzo[a]phenoxazin-9-amine iodide

C26H25IN4O — CID 54585565

IUPACN,N-diethyl-5-(1-methylpyridin-1-ium-4-yl)iminobenzo[a]phenoxazin-9-amine iodide
SMILESCCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4cc[n+](C)cc4)cc-3oc2c1.[I-]
InChIInChI=1S/C26H25N4O.HI/c1-4-30(5-2)19-10-11-22-24(16-19)31-25-17-23(27-18-12-14-29(3)15-13-18)20-8-6-7-9-21(20)26(25)28-22;/h6-17H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyZWSFHPOSJHHILU-UHFFFAOYSA-M
MW536.42 g/mol
LogP1.99
Rot. Bonds4

About N,N-diethyl-5-(1-methylpyridin-1-ium-4-yl)iminobenzo[a]phenoxazin-9-amine iodide

N,N-diethyl-5-(1-methylpyridin-1-ium-4-yl)iminobenzo[a]phenoxazin-9-amine iodide (PubChem CID 54585565) has the molecular formula C26H25IN4O and a molecular weight of 536.42 g/mol. Its IUPAC name is N,N-diethyl-5-(1-methylpyridin-1-ium-4-yl)iminobenzo[a]phenoxazin-9-amine iodide.

Molecular Properties

Compound NameN,N-diethyl-5-(1-methylpyridin-1-ium-4-yl)iminobenzo[a]phenoxazin-9-amine iodide
PubChem CID54585565
Molecular FormulaC26H25IN4O
Molecular Weight536.42 g/mol
Exact Mass536.11
IUPAC NameN,N-diethyl-5-(1-methylpyridin-1-ium-4-yl)iminobenzo[a]phenoxazin-9-amine iodide
SMILESCCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4cc[n+](C)cc4)cc-3oc2c1.[I-]
InChIInChI=1S/C26H25N4O.HI/c1-4-30(5-2)19-10-11-22-24(16-19)31-25-17-23(27-18-12-14-29(3)15-13-18)20-8-6-7-9-21(20)26(25)28-22;/h6-17H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyZWSFHPOSJHHILU-UHFFFAOYSA-M
XLogP1.99
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.42
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 N,N-diethyl-5-(1-methylpyridin-1-ium-4-yl)iminobenzo[a]phenoxazin-9-amine iodide?
The IUPAC name of N,N-diethyl-5-(1-methylpyridin-1-ium-4-yl)iminobenzo[a]phenoxazin-9-amine iodide (CID 54585565) is N,N-diethyl-5-(1-methylpyridin-1-ium-4-yl)iminobenzo[a]phenoxazin-9-amine iodide.
What is the SMILES notation for N,N-diethyl-5-(1-methylpyridin-1-ium-4-yl)iminobenzo[a]phenoxazin-9-amine iodide?
The canonical SMILES for N,N-diethyl-5-(1-methylpyridin-1-ium-4-yl)iminobenzo[a]phenoxazin-9-amine iodide is CCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4cc[n+](C)cc4)cc-3oc2c1.[I-].
What is the InChIKey of N,N-diethyl-5-(1-methylpyridin-1-ium-4-yl)iminobenzo[a]phenoxazin-9-amine iodide?
The InChIKey is ZWSFHPOSJHHILU-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25N4O.HI/c1-4-30(5-2)19-10-11-22-24(16-19)31-25-17-23(27-18-12-14-29(3)15-13-18)20-8-6-7-9-21(20)26(25)28-22;/h6-17H,4-5H2,1-3H3;1H/q+1;/p-1.
What are the key properties of N,N-diethyl-5-(1-methylpyridin-1-ium-4-yl)iminobenzo[a]phenoxazin-9-amine iodide?
N,N-diethyl-5-(1-methylpyridin-1-ium-4-yl)iminobenzo[a]phenoxazin-9-amine iodide has a molecular weight of 536.42 g/mol, XLogP of 1.99, 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-(1-methylpyridin-1-ium-4-yl)iminobenzo[a]phenoxazin-9-amine iodide is sourced from PubChem (CID 54585565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).