[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium

C22H30N3O3S+ — CID 9055512

About [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium

[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium (PubChem CID 9055512) has the molecular formula C22H30N3O3S+ and a molecular weight of 416.57 g/mol. Its IUPAC name is [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium.

Molecular Properties

• Compound Name: [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
• PubChem CID: 9055512
• Molecular Formula: C22H30N3O3S+
• Molecular Weight: 416.57 g/mol
• Exact Mass: 416.20
• IUPAC Name: [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
• SMILES: Cc1cccc(C)c1NC(=O)CNC(=O)C[NH+](Cc1cccs1)C[C@H]1CCCO1
• InChI: InChI=1S/C22H29N3O3S/c1-16-6-3-7-17(2)22(16)24-20(26)12-23-21(27)15-25(13-18-8-4-10-28-18)14-19-9-5-11-29-19/h3,5-7,9,11,18H,4,8,10,12-15H2,1-2H3,(H,23,27)(H,24,26)/p+1/t18-/m1/s1
• InChIKey: MNMFSVXAMJRRLH-GOSISDBHSA-O
• XLogP: 1.68
• TPSA: 71.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.57
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?

The IUPAC name of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium (CID 9055512) is [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium.

What is the SMILES notation for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?

The canonical SMILES for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium is Cc1cccc(C)c1NC(=O)CNC(=O)C[NH+](Cc1cccs1)C[C@H]1CCCO1.

What is the InChIKey of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?

The InChIKey is MNMFSVXAMJRRLH-GOSISDBHSA-O. The full InChI is InChI=1S/C22H29N3O3S/c1-16-6-3-7-17(2)22(16)24-20(26)12-23-21(27)15-25(13-18-8-4-10-28-18)14-19-9-5-11-29-19/h3,5-7,9,11,18H,4,8,10,12-15H2,1-2H3,(H,23,27)(H,24,26)/p+1/t18-/m1/s1.

What are the key properties of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?

[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium has a molecular weight of 416.57 g/mol, XLogP of 1.68, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 9055512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).