3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylphenoxazine chloride

C20H22ClN3O — CID 24882199

IUPAC3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylphenoxazine chloride
SMILES[Cl-].c1cc2nc3ccc(=[N+]4CCCC4)cc-3oc2cc1N1CCCC1
InChIInChI=1S/C20H22N3O.ClH/c1-2-10-22(9-1)15-5-7-17-19(13-15)24-20-14-16(6-8-18(20)21-17)23-11-3-4-12-23;/h5-8,13-14H,1-4,9-12H2;1H/q+1;/p-1
InChIKeyUXVJVPPFDWOOTC-UHFFFAOYSA-M
MW355.87 g/mol
LogP0.10
Rot. Bonds1

About 3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylphenoxazine chloride

3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylphenoxazine chloride (PubChem CID 24882199) has the molecular formula C20H22ClN3O and a molecular weight of 355.87 g/mol. Its IUPAC name is 3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylphenoxazine chloride.

Molecular Properties

Compound Name3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylphenoxazine chloride
PubChem CID24882199
Molecular FormulaC20H22ClN3O
Molecular Weight355.87 g/mol
Exact Mass355.15
IUPAC Name3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylphenoxazine chloride
SMILES[Cl-].c1cc2nc3ccc(=[N+]4CCCC4)cc-3oc2cc1N1CCCC1
InChIInChI=1S/C20H22N3O.ClH/c1-2-10-22(9-1)15-5-7-17-19(13-15)24-20-14-16(6-8-18(20)21-17)23-11-3-4-12-23;/h5-8,13-14H,1-4,9-12H2;1H/q+1;/p-1
InChIKeyUXVJVPPFDWOOTC-UHFFFAOYSA-M
XLogP0.10
TPSA32.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 50.10
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 3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylphenoxazine chloride?
The IUPAC name of 3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylphenoxazine chloride (CID 24882199) is 3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylphenoxazine chloride.
What is the SMILES notation for 3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylphenoxazine chloride?
The canonical SMILES for 3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylphenoxazine chloride is [Cl-].c1cc2nc3ccc(=[N+]4CCCC4)cc-3oc2cc1N1CCCC1.
What is the InChIKey of 3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylphenoxazine chloride?
The InChIKey is UXVJVPPFDWOOTC-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22N3O.ClH/c1-2-10-22(9-1)15-5-7-17-19(13-15)24-20-14-16(6-8-18(20)21-17)23-11-3-4-12-23;/h5-8,13-14H,1-4,9-12H2;1H/q+1;/p-1.
What are the key properties of 3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylphenoxazine chloride?
3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylphenoxazine chloride has a molecular weight of 355.87 g/mol, XLogP of 0.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylphenoxazine chloride is sourced from PubChem (CID 24882199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).