3-chloro-6-(1-methylpyridin-1-ium-4-yl)benzo[b][1,4]benzoxazepine iodide

C19H14ClIN2O — CID 23342648

IUPAC3-chloro-6-(1-methylpyridin-1-ium-4-yl)benzo[b][1,4]benzoxazepine iodide
SMILESC[n+]1ccc(C2=Nc3cc(Cl)ccc3Oc3ccccc32)cc1.[I-]
InChIInChI=1S/C19H14ClN2O.HI/c1-22-10-8-13(9-11-22)19-15-4-2-3-5-17(15)23-18-7-6-14(20)12-16(18)21-19;/h2-12H,1H3;1H/q+1;/p-1
InChIKeyUQJRYYOPDVEEID-UHFFFAOYSA-M
MW448.69 g/mol
LogP1.44
Rot. Bonds1

About 3-chloro-6-(1-methylpyridin-1-ium-4-yl)benzo[b][1,4]benzoxazepine iodide

3-chloro-6-(1-methylpyridin-1-ium-4-yl)benzo[b][1,4]benzoxazepine iodide (PubChem CID 23342648) has the molecular formula C19H14ClIN2O and a molecular weight of 448.69 g/mol. Its IUPAC name is 3-chloro-6-(1-methylpyridin-1-ium-4-yl)benzo[b][1,4]benzoxazepine iodide.

Molecular Properties

Compound Name3-chloro-6-(1-methylpyridin-1-ium-4-yl)benzo[b][1,4]benzoxazepine iodide
PubChem CID23342648
Molecular FormulaC19H14ClIN2O
Molecular Weight448.69 g/mol
Exact Mass447.98
IUPAC Name3-chloro-6-(1-methylpyridin-1-ium-4-yl)benzo[b][1,4]benzoxazepine iodide
SMILESC[n+]1ccc(C2=Nc3cc(Cl)ccc3Oc3ccccc32)cc1.[I-]
InChIInChI=1S/C19H14ClN2O.HI/c1-22-10-8-13(9-11-22)19-15-4-2-3-5-17(15)23-18-7-6-14(20)12-16(18)21-19;/h2-12H,1H3;1H/q+1;/p-1
InChIKeyUQJRYYOPDVEEID-UHFFFAOYSA-M
XLogP1.44
TPSA25.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.69
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(1-methylpyridin-1-ium-4-yl)benzo[b][1,4]benzoxazepine iodide?
The IUPAC name of 3-chloro-6-(1-methylpyridin-1-ium-4-yl)benzo[b][1,4]benzoxazepine iodide (CID 23342648) is 3-chloro-6-(1-methylpyridin-1-ium-4-yl)benzo[b][1,4]benzoxazepine iodide.
What is the SMILES notation for 3-chloro-6-(1-methylpyridin-1-ium-4-yl)benzo[b][1,4]benzoxazepine iodide?
The canonical SMILES for 3-chloro-6-(1-methylpyridin-1-ium-4-yl)benzo[b][1,4]benzoxazepine iodide is C[n+]1ccc(C2=Nc3cc(Cl)ccc3Oc3ccccc32)cc1.[I-].
What is the InChIKey of 3-chloro-6-(1-methylpyridin-1-ium-4-yl)benzo[b][1,4]benzoxazepine iodide?
The InChIKey is UQJRYYOPDVEEID-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H14ClN2O.HI/c1-22-10-8-13(9-11-22)19-15-4-2-3-5-17(15)23-18-7-6-14(20)12-16(18)21-19;/h2-12H,1H3;1H/q+1;/p-1.
What are the key properties of 3-chloro-6-(1-methylpyridin-1-ium-4-yl)benzo[b][1,4]benzoxazepine iodide?
3-chloro-6-(1-methylpyridin-1-ium-4-yl)benzo[b][1,4]benzoxazepine iodide has a molecular weight of 448.69 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(1-methylpyridin-1-ium-4-yl)benzo[b][1,4]benzoxazepine iodide is sourced from PubChem (CID 23342648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).