4-(2-morpholin-4-ium-4-ylidene-6-phenylpyran-4-yl)morpholine perchlorate

C19H23ClN2O7 — CID 13485930

IUPAC4-(2-morpholin-4-ium-4-ylidene-6-phenylpyran-4-yl)morpholine perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc(N3CCOCC3)cc(=[N+]3CCOCC3)o2)cc1
InChIInChI=1S/C19H23N2O3.ClHO4/c1-2-4-16(5-3-1)18-14-17(20-6-10-22-11-7-20)15-19(24-18)21-8-12-23-13-9-21;2-1(3,4)5/h1-5,14-15H,6-13H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyXDMZOZOHGNTVCK-UHFFFAOYSA-M
MW426.85 g/mol
LogP-3.17
Rot. Bonds2

About 4-(2-morpholin-4-ium-4-ylidene-6-phenylpyran-4-yl)morpholine perchlorate

4-(2-morpholin-4-ium-4-ylidene-6-phenylpyran-4-yl)morpholine perchlorate (PubChem CID 13485930) has the molecular formula C19H23ClN2O7 and a molecular weight of 426.85 g/mol. Its IUPAC name is 4-(2-morpholin-4-ium-4-ylidene-6-phenylpyran-4-yl)morpholine perchlorate.

Molecular Properties

Compound Name4-(2-morpholin-4-ium-4-ylidene-6-phenylpyran-4-yl)morpholine perchlorate
PubChem CID13485930
Molecular FormulaC19H23ClN2O7
Molecular Weight426.85 g/mol
Exact Mass426.12
IUPAC Name4-(2-morpholin-4-ium-4-ylidene-6-phenylpyran-4-yl)morpholine perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc(N3CCOCC3)cc(=[N+]3CCOCC3)o2)cc1
InChIInChI=1S/C19H23N2O3.ClHO4/c1-2-4-16(5-3-1)18-14-17(20-6-10-22-11-7-20)15-19(24-18)21-8-12-23-13-9-21;2-1(3,4)5/h1-5,14-15H,6-13H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyXDMZOZOHGNTVCK-UHFFFAOYSA-M
XLogP-3.17
TPSA130.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.85
LogP ≤ 5-3.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-morpholin-4-ium-4-ylidene-6-phenylpyran-4-yl)morpholine perchlorate?
The IUPAC name of 4-(2-morpholin-4-ium-4-ylidene-6-phenylpyran-4-yl)morpholine perchlorate (CID 13485930) is 4-(2-morpholin-4-ium-4-ylidene-6-phenylpyran-4-yl)morpholine perchlorate.
What is the SMILES notation for 4-(2-morpholin-4-ium-4-ylidene-6-phenylpyran-4-yl)morpholine perchlorate?
The canonical SMILES for 4-(2-morpholin-4-ium-4-ylidene-6-phenylpyran-4-yl)morpholine perchlorate is [O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc(N3CCOCC3)cc(=[N+]3CCOCC3)o2)cc1.
What is the InChIKey of 4-(2-morpholin-4-ium-4-ylidene-6-phenylpyran-4-yl)morpholine perchlorate?
The InChIKey is XDMZOZOHGNTVCK-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23N2O3.ClHO4/c1-2-4-16(5-3-1)18-14-17(20-6-10-22-11-7-20)15-19(24-18)21-8-12-23-13-9-21;2-1(3,4)5/h1-5,14-15H,6-13H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-(2-morpholin-4-ium-4-ylidene-6-phenylpyran-4-yl)morpholine perchlorate?
4-(2-morpholin-4-ium-4-ylidene-6-phenylpyran-4-yl)morpholine perchlorate has a molecular weight of 426.85 g/mol, XLogP of -3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-morpholin-4-ium-4-ylidene-6-phenylpyran-4-yl)morpholine perchlorate is sourced from PubChem (CID 13485930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).