N-butyl-N'-propylbutanimidamide;carbonic acid

C₁₂H₂₆N₂O₃ — CID 175099903

About N-butyl-N'-propylbutanimidamide;carbonic acid

N-butyl-N'-propylbutanimidamide;carbonic acid (PubChem CID 175099903) has the molecular formula C₁₂H₂₆N₂O₃ and a molecular weight of 246.35 g/mol. Its IUPAC name is N-butyl-N'-propylbutanimidamide;carbonic acid.

Molecular Properties

• Compound Name: N-butyl-N'-propylbutanimidamide;carbonic acid
• PubChem CID: 175099903
• Molecular Formula: C₁₂H₂₆N₂O₃
• Molecular Weight: 246.35 g/mol
• Exact Mass: 246.19
• IUPAC Name: N-butyl-N'-propylbutanimidamide;carbonic acid
• SMILES: CCCCN/C(CCC)=N/CCC.O=C(O)O
• InChI: InChI=1S/C11H24N2.CH2O3/c1-4-7-10-13-11(8-5-2)12-9-6-3;2-1(3)4/h4-10H2,1-3H3,(H,12,13);(H2,2,3,4)
• InChIKey: NABGKEBHCDEFER-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 81.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	246.35
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-propylbutanimidamide;carbonic acid?

The IUPAC name of N-butyl-N'-propylbutanimidamide;carbonic acid (CID 175099903) is N-butyl-N'-propylbutanimidamide;carbonic acid.

What is the SMILES notation for N-butyl-N'-propylbutanimidamide;carbonic acid?

The canonical SMILES for N-butyl-N'-propylbutanimidamide;carbonic acid is CCCCN/C(CCC)=N/CCC.O=C(O)O.

What is the InChIKey of N-butyl-N'-propylbutanimidamide;carbonic acid?

The InChIKey is NABGKEBHCDEFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2.CH2O3/c1-4-7-10-13-11(8-5-2)12-9-6-3;2-1(3)4/h4-10H2,1-3H3,(H,12,13);(H2,2,3,4).

What are the key properties of N-butyl-N'-propylbutanimidamide;carbonic acid?

N-butyl-N'-propylbutanimidamide;carbonic acid has a molecular weight of 246.35 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N'-propylbutanimidamide;carbonic acid is sourced from PubChem (CID 175099903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175099903 — identifiers, structure, computed properties (public domain)

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