dimethyl-(7-pyrrolidin-1-ylphenoxazin-3-ylidene)azanium chloride

C18H20ClN3O — CID 24882271

IUPACdimethyl-(7-pyrrolidin-1-ylphenoxazin-3-ylidene)azanium chloride
SMILESC[N+](C)=c1ccc2nc3ccc(N4CCCC4)cc3oc-2c1.[Cl-]
InChIInChI=1S/C18H20N3O.ClH/c1-20(2)13-5-7-15-17(11-13)22-18-12-14(6-8-16(18)19-15)21-9-3-4-10-21;/h5-8,11-12H,3-4,9-10H2,1-2H3;1H/q+1;/p-1
InChIKeyGKEQCABCSSZING-UHFFFAOYSA-M
MW329.83 g/mol
LogP-0.43
Rot. Bonds1

About dimethyl-(7-pyrrolidin-1-ylphenoxazin-3-ylidene)azanium chloride

dimethyl-(7-pyrrolidin-1-ylphenoxazin-3-ylidene)azanium chloride (PubChem CID 24882271) has the molecular formula C18H20ClN3O and a molecular weight of 329.83 g/mol. Its IUPAC name is dimethyl-(7-pyrrolidin-1-ylphenoxazin-3-ylidene)azanium chloride.

Molecular Properties

Compound Namedimethyl-(7-pyrrolidin-1-ylphenoxazin-3-ylidene)azanium chloride
PubChem CID24882271
Molecular FormulaC18H20ClN3O
Molecular Weight329.83 g/mol
Exact Mass329.13
IUPAC Namedimethyl-(7-pyrrolidin-1-ylphenoxazin-3-ylidene)azanium chloride
SMILESC[N+](C)=c1ccc2nc3ccc(N4CCCC4)cc3oc-2c1.[Cl-]
InChIInChI=1S/C18H20N3O.ClH/c1-20(2)13-5-7-15-17(11-13)22-18-12-14(6-8-16(18)19-15)21-9-3-4-10-21;/h5-8,11-12H,3-4,9-10H2,1-2H3;1H/q+1;/p-1
InChIKeyGKEQCABCSSZING-UHFFFAOYSA-M
XLogP-0.43
TPSA32.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-(7-pyrrolidin-1-ylphenoxazin-3-ylidene)azanium chloride?
The IUPAC name of dimethyl-(7-pyrrolidin-1-ylphenoxazin-3-ylidene)azanium chloride (CID 24882271) is dimethyl-(7-pyrrolidin-1-ylphenoxazin-3-ylidene)azanium chloride.
What is the SMILES notation for dimethyl-(7-pyrrolidin-1-ylphenoxazin-3-ylidene)azanium chloride?
The canonical SMILES for dimethyl-(7-pyrrolidin-1-ylphenoxazin-3-ylidene)azanium chloride is C[N+](C)=c1ccc2nc3ccc(N4CCCC4)cc3oc-2c1.[Cl-].
What is the InChIKey of dimethyl-(7-pyrrolidin-1-ylphenoxazin-3-ylidene)azanium chloride?
The InChIKey is GKEQCABCSSZING-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20N3O.ClH/c1-20(2)13-5-7-15-17(11-13)22-18-12-14(6-8-16(18)19-15)21-9-3-4-10-21;/h5-8,11-12H,3-4,9-10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of dimethyl-(7-pyrrolidin-1-ylphenoxazin-3-ylidene)azanium chloride?
dimethyl-(7-pyrrolidin-1-ylphenoxazin-3-ylidene)azanium chloride has a molecular weight of 329.83 g/mol, XLogP of -0.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(7-pyrrolidin-1-ylphenoxazin-3-ylidene)azanium chloride is sourced from PubChem (CID 24882271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).