2-[4-[[(5S)-3-[4-[amino-(4-methylpiperazin-1-ium-1-ylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-ium-1-yl]acetic acid

C22H36N6O3+2 — CID 164664417

About 2-[4-[[(5S)-3-[4-[amino-(4-methylpiperazin-1-ium-1-ylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-ium-1-yl]acetic acid

2-[4-[[(5S)-3-[4-[amino-(4-methylpiperazin-1-ium-1-ylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-ium-1-yl]acetic acid (PubChem CID 164664417) has the molecular formula C22H36N6O3+2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 2-[4-[[(5S)-3-[4-[amino-(4-methylpiperazin-1-ium-1-ylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-ium-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[(5S)-3-[4-[amino-(4-methylpiperazin-1-ium-1-ylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-ium-1-yl]acetic acid
• PubChem CID: 164664417
• Molecular Formula: C22H36N6O3+2
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.28
• IUPAC Name: 2-[4-[[(5S)-3-[4-[amino-(4-methylpiperazin-1-ium-1-ylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-ium-1-yl]acetic acid
• SMILES: CN1CC[N+](=C(N)c2ccc(C3C[C@@H](CN4CC[NH+](CC(=O)O)CC4)ON3)cc2)CC1
• InChI: InChI=1S/C22H34N6O3/c1-25-6-12-28(13-7-25)22(23)18-4-2-17(3-5-18)20-14-19(31-24-20)15-26-8-10-27(11-9-26)16-21(29)30/h2-5,19-20,23-24H,6-16H2,1H3,(H,29,30)/p+2/t19-,20?/m0/s1
• InChIKey: WKQHOTOIYQFAAO-XJDOXCRVSA-P
• XLogP: -2.03
• TPSA: 98.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	-2.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5S)-3-[4-[amino-(4-methylpiperazin-1-ium-1-ylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-ium-1-yl]acetic acid?

The IUPAC name of 2-[4-[[(5S)-3-[4-[amino-(4-methylpiperazin-1-ium-1-ylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-ium-1-yl]acetic acid (CID 164664417) is 2-[4-[[(5S)-3-[4-[amino-(4-methylpiperazin-1-ium-1-ylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-ium-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[[(5S)-3-[4-[amino-(4-methylpiperazin-1-ium-1-ylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-ium-1-yl]acetic acid?

The canonical SMILES for 2-[4-[[(5S)-3-[4-[amino-(4-methylpiperazin-1-ium-1-ylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-ium-1-yl]acetic acid is CN1CC[N+](=C(N)c2ccc(C3C[C@@H](CN4CC[NH+](CC(=O)O)CC4)ON3)cc2)CC1.

What is the InChIKey of 2-[4-[[(5S)-3-[4-[amino-(4-methylpiperazin-1-ium-1-ylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-ium-1-yl]acetic acid?

The InChIKey is WKQHOTOIYQFAAO-XJDOXCRVSA-P. The full InChI is InChI=1S/C22H34N6O3/c1-25-6-12-28(13-7-25)22(23)18-4-2-17(3-5-18)20-14-19(31-24-20)15-26-8-10-27(11-9-26)16-21(29)30/h2-5,19-20,23-24H,6-16H2,1H3,(H,29,30)/p+2/t19-,20?/m0/s1.

What are the key properties of 2-[4-[[(5S)-3-[4-[amino-(4-methylpiperazin-1-ium-1-ylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-ium-1-yl]acetic acid?

2-[4-[[(5S)-3-[4-[amino-(4-methylpiperazin-1-ium-1-ylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-ium-1-yl]acetic acid has a molecular weight of 432.57 g/mol, XLogP of -2.03, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(5S)-3-[4-[amino-(4-methylpiperazin-1-ium-1-ylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 164664417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).