methane;2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetaldehyde;1-(4-methyl-(115N)1,4-diazinan-1-yl)(113C)propan-2-(18O)one;1-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)propan-2-one;2-(4-methylpiperazin-1-yl)acetaldehyde

C31H64N8O4 — CID 158842003

About methane;2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetaldehyde;1-(4-methyl-(115N)1,4-diazinan-1-yl)(113C)propan-2-(18O)one;1-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)propan-2-one;2-(4-methylpiperazin-1-yl)acetaldehyde

methane;2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetaldehyde;1-(4-methyl-(115N)1,4-diazinan-1-yl)(113C)propan-2-(18O)one;1-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)propan-2-one;2-(4-methylpiperazin-1-yl)acetaldehyde (PubChem CID 158842003) has the molecular formula C31H64N8O4 and a molecular weight of 626.83 g/mol. Its IUPAC name is methane;2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetaldehyde;1-(4-methyl-(115N)1,4-diazinan-1-yl)(113C)propan-2-(18O)one;1-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)propan-2-one;2-(4-methylpiperazin-1-yl)acetaldehyde.

Molecular Properties

• Compound Name: methane;2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetaldehyde;1-(4-methyl-(115N)1,4-diazinan-1-yl)(113C)propan-2-(18O)one;1-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)propan-2-one;2-(4-methylpiperazin-1-yl)acetaldehyde
• PubChem CID: 158842003
• Molecular Formula: C31H64N8O4
• Molecular Weight: 626.83 g/mol
• Exact Mass: 626.53
• IUPAC Name: methane;2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetaldehyde;1-(4-methyl-(115N)1,4-diazinan-1-yl)(113C)propan-2-(18O)one;1-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)propan-2-one;2-(4-methylpiperazin-1-yl)acetaldehyde
• SMILES: C.CC(=O)[13CH2][15N]1CCN(C)[13CH2][13CH2]1.CC(=[18O])[13CH2][15N]1CCN(C)CC1.CN1CCN([13CH2]C=[18O])CC1.CN1CC[15N](CC=O)[13CH2][13CH2]1
• InChI: InChI=1S/2C8H16N2O.2C7H14N2O.CH4/c2*1-8(11)7-10-5-3-9(2)4-6-10;2*1-8-2-4-9(5-3-8)6-7-10;/h2*3-7H2,1-2H3;2*7H,2-6H2,1H3;1H4/i3+1,5+1,7+1,10+1;7+1,10+1,11+2;2+1,4+1,9+1;6+1,10+2
• InChIKey: IYIZGLFVBXLVNQ-KTJZJXTCSA-N
• XLogP: -0.85
• TPSA: 94.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.83
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetaldehyde;1-(4-methyl-(115N)1,4-diazinan-1-yl)(113C)propan-2-(18O)one;1-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)propan-2-one;2-(4-methylpiperazin-1-yl)acetaldehyde?

The IUPAC name of methane;2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetaldehyde;1-(4-methyl-(115N)1,4-diazinan-1-yl)(113C)propan-2-(18O)one;1-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)propan-2-one;2-(4-methylpiperazin-1-yl)acetaldehyde (CID 158842003) is methane;2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetaldehyde;1-(4-methyl-(115N)1,4-diazinan-1-yl)(113C)propan-2-(18O)one;1-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)propan-2-one;2-(4-methylpiperazin-1-yl)acetaldehyde.

What is the SMILES notation for methane;2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetaldehyde;1-(4-methyl-(115N)1,4-diazinan-1-yl)(113C)propan-2-(18O)one;1-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)propan-2-one;2-(4-methylpiperazin-1-yl)acetaldehyde?

The canonical SMILES for methane;2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetaldehyde;1-(4-methyl-(115N)1,4-diazinan-1-yl)(113C)propan-2-(18O)one;1-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)propan-2-one;2-(4-methylpiperazin-1-yl)acetaldehyde is C.CC(=O)[13CH2][15N]1CCN(C)[13CH2][13CH2]1.CC(=[18O])[13CH2][15N]1CCN(C)CC1.CN1CCN([13CH2]C=[18O])CC1.CN1CC[15N](CC=O)[13CH2][13CH2]1.

What is the InChIKey of methane;2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetaldehyde;1-(4-methyl-(115N)1,4-diazinan-1-yl)(113C)propan-2-(18O)one;1-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)propan-2-one;2-(4-methylpiperazin-1-yl)acetaldehyde?

The InChIKey is IYIZGLFVBXLVNQ-KTJZJXTCSA-N. The full InChI is InChI=1S/2C8H16N2O.2C7H14N2O.CH4/c2*1-8(11)7-10-5-3-9(2)4-6-10;2*1-8-2-4-9(5-3-8)6-7-10;/h2*3-7H2,1-2H3;2*7H,2-6H2,1H3;1H4/i3+1,5+1,7+1,10+1;7+1,10+1,11+2;2+1,4+1,9+1;6+1,10+2;.

What are the key properties of methane;2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetaldehyde;1-(4-methyl-(115N)1,4-diazinan-1-yl)(113C)propan-2-(18O)one;1-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)propan-2-one;2-(4-methylpiperazin-1-yl)acetaldehyde?

methane;2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetaldehyde;1-(4-methyl-(115N)1,4-diazinan-1-yl)(113C)propan-2-(18O)one;1-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)propan-2-one;2-(4-methylpiperazin-1-yl)acetaldehyde has a molecular weight of 626.83 g/mol, XLogP of -0.85, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methane;2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetaldehyde;1-(4-methyl-(115N)1,4-diazinan-1-yl)(113C)propan-2-(18O)one;1-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)propan-2-one;2-(4-methylpiperazin-1-yl)acetaldehyde is sourced from PubChem (CID 158842003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).