N,N-di(propan-2-yl)propan-2-amine;di(propan-2-yl)-propan-2-ylideneazanium;methane;tetra(propan-2-yl)azanium;tri(propan-2-yl)azanium

C41H99N4+3 — CID 162026408

About N,N-di(propan-2-yl)propan-2-amine;di(propan-2-yl)-propan-2-ylideneazanium;methane;tetra(propan-2-yl)azanium;tri(propan-2-yl)azanium

N,N-di(propan-2-yl)propan-2-amine;di(propan-2-yl)-propan-2-ylideneazanium;methane;tetra(propan-2-yl)azanium;tri(propan-2-yl)azanium (PubChem CID 162026408) has the molecular formula C41H99N4+3 and a molecular weight of 648.27 g/mol. Its IUPAC name is N,N-di(propan-2-yl)propan-2-amine;di(propan-2-yl)-propan-2-ylideneazanium;methane;tetra(propan-2-yl)azanium;tri(propan-2-yl)azanium.

Molecular Properties

• Compound Name: N,N-di(propan-2-yl)propan-2-amine;di(propan-2-yl)-propan-2-ylideneazanium;methane;tetra(propan-2-yl)azanium;tri(propan-2-yl)azanium
• PubChem CID: 162026408
• Molecular Formula: C41H99N4+3
• Molecular Weight: 648.27 g/mol
• Exact Mass: 647.79
• IUPAC Name: N,N-di(propan-2-yl)propan-2-amine;di(propan-2-yl)-propan-2-ylideneazanium;methane;tetra(propan-2-yl)azanium;tri(propan-2-yl)azanium
• SMILES: C.C.CC(C)=[N+](C(C)C)C(C)C.CC(C)N(C(C)C)C(C)C.CC(C)[N+](C(C)C)(C(C)C)C(C)C.CC(C)[NH+](C(C)C)C(C)C
• InChI: InChI=1S/C12H28N.2C9H21N.C9H20N.2CH4/c1-9(2)13(10(3)4,11(5)6)12(7)8;3*1-7(2)10(8(3)4)9(5)6;;/h9-12H,1-8H3;2*7-9H,1-6H3;7-8H,1-6H3;2*1H4/q+1;;;+1;;/p+1
• InChIKey: DUNXLTMFWXJEBB-UHFFFAOYSA-O
• XLogP: 10.62
• TPSA: 10.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.27
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-di(propan-2-yl)propan-2-amine;di(propan-2-yl)-propan-2-ylideneazanium;methane;tetra(propan-2-yl)azanium;tri(propan-2-yl)azanium?

The IUPAC name of N,N-di(propan-2-yl)propan-2-amine;di(propan-2-yl)-propan-2-ylideneazanium;methane;tetra(propan-2-yl)azanium;tri(propan-2-yl)azanium (CID 162026408) is N,N-di(propan-2-yl)propan-2-amine;di(propan-2-yl)-propan-2-ylideneazanium;methane;tetra(propan-2-yl)azanium;tri(propan-2-yl)azanium.

What is the SMILES notation for N,N-di(propan-2-yl)propan-2-amine;di(propan-2-yl)-propan-2-ylideneazanium;methane;tetra(propan-2-yl)azanium;tri(propan-2-yl)azanium?

The canonical SMILES for N,N-di(propan-2-yl)propan-2-amine;di(propan-2-yl)-propan-2-ylideneazanium;methane;tetra(propan-2-yl)azanium;tri(propan-2-yl)azanium is C.C.CC(C)=[N+](C(C)C)C(C)C.CC(C)N(C(C)C)C(C)C.CC(C)[N+](C(C)C)(C(C)C)C(C)C.CC(C)[NH+](C(C)C)C(C)C.

What is the InChIKey of N,N-di(propan-2-yl)propan-2-amine;di(propan-2-yl)-propan-2-ylideneazanium;methane;tetra(propan-2-yl)azanium;tri(propan-2-yl)azanium?

The InChIKey is DUNXLTMFWXJEBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H28N.2C9H21N.C9H20N.2CH4/c1-9(2)13(10(3)4,11(5)6)12(7)8;3*1-7(2)10(8(3)4)9(5)6;;/h9-12H,1-8H3;2*7-9H,1-6H3;7-8H,1-6H3;2*1H4/q+1;;;+1;;/p+1.

What are the key properties of N,N-di(propan-2-yl)propan-2-amine;di(propan-2-yl)-propan-2-ylideneazanium;methane;tetra(propan-2-yl)azanium;tri(propan-2-yl)azanium?

N,N-di(propan-2-yl)propan-2-amine;di(propan-2-yl)-propan-2-ylideneazanium;methane;tetra(propan-2-yl)azanium;tri(propan-2-yl)azanium has a molecular weight of 648.27 g/mol, XLogP of 10.62, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-di(propan-2-yl)propan-2-amine;di(propan-2-yl)-propan-2-ylideneazanium;methane;tetra(propan-2-yl)azanium;tri(propan-2-yl)azanium is sourced from PubChem (CID 162026408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).