1-phenothiazin-10-yl-2-pyrrolidin-1-ium-1-ylethanone

C18H19N2OS+ — CID 6955810

IUPAC1-phenothiazin-10-yl-2-pyrrolidin-1-ium-1-ylethanone
SMILESO=C(C[NH+]1CCCC1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C18H18N2OS/c21-18(13-19-11-5-6-12-19)20-14-7-1-3-9-16(14)22-17-10-4-2-8-15(17)20/h1-4,7-10H,5-6,11-13H2/p+1
InChIKeyAHLPZCFSMHPTSO-UHFFFAOYSA-O
MW311.43 g/mol
LogP2.49
Rot. Bonds2

About 1-phenothiazin-10-yl-2-pyrrolidin-1-ium-1-ylethanone

1-phenothiazin-10-yl-2-pyrrolidin-1-ium-1-ylethanone (PubChem CID 6955810) has the molecular formula C18H19N2OS+ and a molecular weight of 311.43 g/mol. Its IUPAC name is 1-phenothiazin-10-yl-2-pyrrolidin-1-ium-1-ylethanone.

Molecular Properties

Compound Name1-phenothiazin-10-yl-2-pyrrolidin-1-ium-1-ylethanone
PubChem CID6955810
Molecular FormulaC18H19N2OS+
Molecular Weight311.43 g/mol
Exact Mass311.12
IUPAC Name1-phenothiazin-10-yl-2-pyrrolidin-1-ium-1-ylethanone
SMILESO=C(C[NH+]1CCCC1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C18H18N2OS/c21-18(13-19-11-5-6-12-19)20-14-7-1-3-9-16(14)22-17-10-4-2-8-15(17)20/h1-4,7-10H,5-6,11-13H2/p+1
InChIKeyAHLPZCFSMHPTSO-UHFFFAOYSA-O
XLogP2.49
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-phenothiazin-10-yl-2-pyrrolidin-1-ium-1-ylethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-(2-chlorophenothiazin-10-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride
CID 43834134
1-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8557064
2-(3-hydroxypiperidin-1-ium-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 5181005
2-morpholin-4-ium-4-yl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone chloride
CID 43834407
(4-ethylpiperazin-4-ium-1-yl)-phenothiazin-10-ylmethanone
CID 7368449
3-bromo-1-phenothiazin-10-ylpropan-1-one
CID 3487991
2-(2-pyrrolidin-1-ium-1-ylethoxy)ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride
CID 110174347
(2Z)-4-(azocan-1-ium-1-yl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
CID 9460637
(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxo-4-piperidin-1-ium-1-ylbutanenitrile
CID 9249700
10-(3-piperidin-1-ium-1-ylpropyl)phenothiazine
CID 4066032
3-piperidin-1-ium-1-ylpropyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride
CID 110173971
1-benzo[b][1]benzazepin-11-yl-2-morpholin-4-ium-4-ylethanone chloride
CID 43834127

Frequently Asked Questions

What is the IUPAC name of 1-phenothiazin-10-yl-2-pyrrolidin-1-ium-1-ylethanone?
The IUPAC name of 1-phenothiazin-10-yl-2-pyrrolidin-1-ium-1-ylethanone (CID 6955810) is 1-phenothiazin-10-yl-2-pyrrolidin-1-ium-1-ylethanone.
What is the SMILES notation for 1-phenothiazin-10-yl-2-pyrrolidin-1-ium-1-ylethanone?
The canonical SMILES for 1-phenothiazin-10-yl-2-pyrrolidin-1-ium-1-ylethanone is O=C(C[NH+]1CCCC1)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 1-phenothiazin-10-yl-2-pyrrolidin-1-ium-1-ylethanone?
The InChIKey is AHLPZCFSMHPTSO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18N2OS/c21-18(13-19-11-5-6-12-19)20-14-7-1-3-9-16(14)22-17-10-4-2-8-15(17)20/h1-4,7-10H,5-6,11-13H2/p+1.
What are the key properties of 1-phenothiazin-10-yl-2-pyrrolidin-1-ium-1-ylethanone?
1-phenothiazin-10-yl-2-pyrrolidin-1-ium-1-ylethanone has a molecular weight of 311.43 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenothiazin-10-yl-2-pyrrolidin-1-ium-1-ylethanone is sourced from PubChem (CID 6955810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).