N,N-diethyl-7-pyrrolidin-1-ium-1-ylidenephenoxazin-3-amine chloride

C20H24ClN3O — CID 24881273

IUPACN,N-diethyl-7-pyrrolidin-1-ium-1-ylidenephenoxazin-3-amine chloride
SMILESCCN(CC)c1ccc2nc3ccc(=[N+]4CCCC4)cc-3oc2c1.[Cl-]
InChIInChI=1S/C20H24N3O.ClH/c1-3-22(4-2)15-7-9-17-19(13-15)24-20-14-16(8-10-18(20)21-17)23-11-5-6-12-23;/h7-10,13-14H,3-6,11-12H2,1-2H3;1H/q+1;/p-1
InChIKeyZIJMEKQSLRFWEY-UHFFFAOYSA-M
MW357.89 g/mol
LogP0.35
Rot. Bonds3

About N,N-diethyl-7-pyrrolidin-1-ium-1-ylidenephenoxazin-3-amine chloride

N,N-diethyl-7-pyrrolidin-1-ium-1-ylidenephenoxazin-3-amine chloride (PubChem CID 24881273) has the molecular formula C20H24ClN3O and a molecular weight of 357.89 g/mol. Its IUPAC name is N,N-diethyl-7-pyrrolidin-1-ium-1-ylidenephenoxazin-3-amine chloride.

Molecular Properties

Compound NameN,N-diethyl-7-pyrrolidin-1-ium-1-ylidenephenoxazin-3-amine chloride
PubChem CID24881273
Molecular FormulaC20H24ClN3O
Molecular Weight357.89 g/mol
Exact Mass357.16
IUPAC NameN,N-diethyl-7-pyrrolidin-1-ium-1-ylidenephenoxazin-3-amine chloride
SMILESCCN(CC)c1ccc2nc3ccc(=[N+]4CCCC4)cc-3oc2c1.[Cl-]
InChIInChI=1S/C20H24N3O.ClH/c1-3-22(4-2)15-7-9-17-19(13-15)24-20-14-16(8-10-18(20)21-17)23-11-5-6-12-23;/h7-10,13-14H,3-6,11-12H2,1-2H3;1H/q+1;/p-1
InChIKeyZIJMEKQSLRFWEY-UHFFFAOYSA-M
XLogP0.35
TPSA32.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.89
LogP ≤ 50.35
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'}

Analyze N,N-diethyl-7-pyrrolidin-1-ium-1-ylidenephenoxazin-3-amine chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-7-pyrrolidin-1-ium-1-ylidenephenoxazin-3-amine chloride?
The IUPAC name of N,N-diethyl-7-pyrrolidin-1-ium-1-ylidenephenoxazin-3-amine chloride (CID 24881273) is N,N-diethyl-7-pyrrolidin-1-ium-1-ylidenephenoxazin-3-amine chloride.
What is the SMILES notation for N,N-diethyl-7-pyrrolidin-1-ium-1-ylidenephenoxazin-3-amine chloride?
The canonical SMILES for N,N-diethyl-7-pyrrolidin-1-ium-1-ylidenephenoxazin-3-amine chloride is CCN(CC)c1ccc2nc3ccc(=[N+]4CCCC4)cc-3oc2c1.[Cl-].
What is the InChIKey of N,N-diethyl-7-pyrrolidin-1-ium-1-ylidenephenoxazin-3-amine chloride?
The InChIKey is ZIJMEKQSLRFWEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H24N3O.ClH/c1-3-22(4-2)15-7-9-17-19(13-15)24-20-14-16(8-10-18(20)21-17)23-11-5-6-12-23;/h7-10,13-14H,3-6,11-12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of N,N-diethyl-7-pyrrolidin-1-ium-1-ylidenephenoxazin-3-amine chloride?
N,N-diethyl-7-pyrrolidin-1-ium-1-ylidenephenoxazin-3-amine chloride has a molecular weight of 357.89 g/mol, XLogP of 0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-7-pyrrolidin-1-ium-1-ylidenephenoxazin-3-amine chloride is sourced from PubChem (CID 24881273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).