2-bromo-N-methylacetamide;2-[4-(hydroxymethyl)piperazin-1-yl]-N-methylacetamide;2-(4-methanidylpiperazin-1-yl)-N-methylacetamide;[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate;piperazin-1-ylmethanol;bis(2,3,4,5-tetrahydropyrrol-5-ide);bis(yttrium)

C41H82BrN14O9SY2-3 — CID 158980500

IUPAC2-bromo-N-methylacetamide;2-[4-(hydroxymethyl)piperazin-1-yl]-N-methylacetamide;2-(4-methanidylpiperazin-1-yl)-N-methylacetamide;[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate;piperazin-1-ylmethanol;bis(2,3,4,5-tetrahydropyrrol-5-ide);bis(yttrium)
SMILESCNC(=O)CBr.CNC(=O)CN1CCN(CO)CC1.CNC(=O)CN1CCN(COS(C)(=O)=O)CC1.OCN1CCNCC1.[C-]1=NCCC1.[C-]1=NCCC1.[CH2-]N1CCN(CC(=O)NC)CC1.[Y].[Y]
InChIInChI=1S/C9H19N3O4S.C8H17N3O2.C8H16N3O.C5H12N2O.2C4H6N.C3H6BrNO.2Y/c1-10-9(13)7-11-3-5-12(6-4-11)8-16-17(2,14)15;1-9-8(13)6-10-2-4-11(7-12)5-3-10;1-9-8(12)7-11-5-3-10(2)4-6-11;8-5-7-3-1-6-2-4-7;2*1-2-4-5-3-1;1-5-3(6)2-4;;/h3-8H2,1-2H3,(H,10,13);12H,2-7H2,1H3,(H,9,13);2-7H2,1H3,(H,9,12);6,8H,1-5H2;2*1-3H2;2H2,1H3,(H,5,6);;/q;;-1;;2*-1;;;
InChIKeyZDCRIADEPBEZBW-UHFFFAOYSA-N
MW1204.98 g/mol
LogP-3.86
Rot. Bonds12

About 2-bromo-N-methylacetamide;2-[4-(hydroxymethyl)piperazin-1-yl]-N-methylacetamide;2-(4-methanidylpiperazin-1-yl)-N-methylacetamide;[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate;piperazin-1-ylmethanol;bis(2,3,4,5-tetrahydropyrrol-5-ide);bis(yttrium)

2-bromo-N-methylacetamide;2-[4-(hydroxymethyl)piperazin-1-yl]-N-methylacetamide;2-(4-methanidylpiperazin-1-yl)-N-methylacetamide;[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate;piperazin-1-ylmethanol;bis(2,3,4,5-tetrahydropyrrol-5-ide);bis(yttrium) (PubChem CID 158980500) has the molecular formula C41H82BrN14O9SY2-3 and a molecular weight of 1204.98 g/mol. Its IUPAC name is 2-bromo-N-methylacetamide;2-[4-(hydroxymethyl)piperazin-1-yl]-N-methylacetamide;2-(4-methanidylpiperazin-1-yl)-N-methylacetamide;[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate;piperazin-1-ylmethanol;bis(2,3,4,5-tetrahydropyrrol-5-ide);bis(yttrium).

Molecular Properties

Compound Name2-bromo-N-methylacetamide;2-[4-(hydroxymethyl)piperazin-1-yl]-N-methylacetamide;2-(4-methanidylpiperazin-1-yl)-N-methylacetamide;[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate;piperazin-1-ylmethanol;bis(2,3,4,5-tetrahydropyrrol-5-ide);bis(yttrium)
PubChem CID158980500
Molecular FormulaC41H82BrN14O9SY2-3
Molecular Weight1204.98 g/mol
Exact Mass1203.34
IUPAC Name2-bromo-N-methylacetamide;2-[4-(hydroxymethyl)piperazin-1-yl]-N-methylacetamide;2-(4-methanidylpiperazin-1-yl)-N-methylacetamide;[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate;piperazin-1-ylmethanol;bis(2,3,4,5-tetrahydropyrrol-5-ide);bis(yttrium)
SMILESCNC(=O)CBr.CNC(=O)CN1CCN(CO)CC1.CNC(=O)CN1CCN(COS(C)(=O)=O)CC1.OCN1CCNCC1.[C-]1=NCCC1.[C-]1=NCCC1.[CH2-]N1CCN(CC(=O)NC)CC1.[Y].[Y]
InChIInChI=1S/C9H19N3O4S.C8H17N3O2.C8H16N3O.C5H12N2O.2C4H6N.C3H6BrNO.2Y/c1-10-9(13)7-11-3-5-12(6-4-11)8-16-17(2,14)15;1-9-8(13)6-10-2-4-11(7-12)5-3-10;1-9-8(12)7-11-5-3-10(2)4-6-11;8-5-7-3-1-6-2-4-7;2*1-2-4-5-3-1;1-5-3(6)2-4;;/h3-8H2,1-2H3,(H,10,13);12H,2-7H2,1H3,(H,9,13);2-7H2,1H3,(H,9,12);6,8H,1-5H2;2*1-3H2;2H2,1H3,(H,5,6);;/q;;-1;;2*-1;;;
InChIKeyZDCRIADEPBEZBW-UHFFFAOYSA-N
XLogP-3.86
TPSA259.66 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001204.98
LogP ≤ 5-3.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-methylacetamide;2-[4-(hydroxymethyl)piperazin-1-yl]-N-methylacetamide;2-(4-methanidylpiperazin-1-yl)-N-methylacetamide;[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate;piperazin-1-ylmethanol;bis(2,3,4,5-tetrahydropyrrol-5-ide);bis(yttrium)?
The IUPAC name of 2-bromo-N-methylacetamide;2-[4-(hydroxymethyl)piperazin-1-yl]-N-methylacetamide;2-(4-methanidylpiperazin-1-yl)-N-methylacetamide;[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate;piperazin-1-ylmethanol;bis(2,3,4,5-tetrahydropyrrol-5-ide);bis(yttrium) (CID 158980500) is 2-bromo-N-methylacetamide;2-[4-(hydroxymethyl)piperazin-1-yl]-N-methylacetamide;2-(4-methanidylpiperazin-1-yl)-N-methylacetamide;[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate;piperazin-1-ylmethanol;bis(2,3,4,5-tetrahydropyrrol-5-ide);bis(yttrium).
What is the SMILES notation for 2-bromo-N-methylacetamide;2-[4-(hydroxymethyl)piperazin-1-yl]-N-methylacetamide;2-(4-methanidylpiperazin-1-yl)-N-methylacetamide;[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate;piperazin-1-ylmethanol;bis(2,3,4,5-tetrahydropyrrol-5-ide);bis(yttrium)?
The canonical SMILES for 2-bromo-N-methylacetamide;2-[4-(hydroxymethyl)piperazin-1-yl]-N-methylacetamide;2-(4-methanidylpiperazin-1-yl)-N-methylacetamide;[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate;piperazin-1-ylmethanol;bis(2,3,4,5-tetrahydropyrrol-5-ide);bis(yttrium) is CNC(=O)CBr.CNC(=O)CN1CCN(CO)CC1.CNC(=O)CN1CCN(COS(C)(=O)=O)CC1.OCN1CCNCC1.[C-]1=NCCC1.[C-]1=NCCC1.[CH2-]N1CCN(CC(=O)NC)CC1.[Y].[Y].
What is the InChIKey of 2-bromo-N-methylacetamide;2-[4-(hydroxymethyl)piperazin-1-yl]-N-methylacetamide;2-(4-methanidylpiperazin-1-yl)-N-methylacetamide;[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate;piperazin-1-ylmethanol;bis(2,3,4,5-tetrahydropyrrol-5-ide);bis(yttrium)?
The InChIKey is ZDCRIADEPBEZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O4S.C8H17N3O2.C8H16N3O.C5H12N2O.2C4H6N.C3H6BrNO.2Y/c1-10-9(13)7-11-3-5-12(6-4-11)8-16-17(2,14)15;1-9-8(13)6-10-2-4-11(7-12)5-3-10;1-9-8(12)7-11-5-3-10(2)4-6-11;8-5-7-3-1-6-2-4-7;2*1-2-4-5-3-1;1-5-3(6)2-4;;/h3-8H2,1-2H3,(H,10,13);12H,2-7H2,1H3,(H,9,13);2-7H2,1H3,(H,9,12);6,8H,1-5H2;2*1-3H2;2H2,1H3,(H,5,6);;/q;;-1;;2*-1;;;.
What are the key properties of 2-bromo-N-methylacetamide;2-[4-(hydroxymethyl)piperazin-1-yl]-N-methylacetamide;2-(4-methanidylpiperazin-1-yl)-N-methylacetamide;[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate;piperazin-1-ylmethanol;bis(2,3,4,5-tetrahydropyrrol-5-ide);bis(yttrium)?
2-bromo-N-methylacetamide;2-[4-(hydroxymethyl)piperazin-1-yl]-N-methylacetamide;2-(4-methanidylpiperazin-1-yl)-N-methylacetamide;[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate;piperazin-1-ylmethanol;bis(2,3,4,5-tetrahydropyrrol-5-ide);bis(yttrium) has a molecular weight of 1204.98 g/mol, XLogP of -3.86, 12 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-methylacetamide;2-[4-(hydroxymethyl)piperazin-1-yl]-N-methylacetamide;2-(4-methanidylpiperazin-1-yl)-N-methylacetamide;[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate;piperazin-1-ylmethanol;bis(2,3,4,5-tetrahydropyrrol-5-ide);bis(yttrium) is sourced from PubChem (CID 158980500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).