3-aminobutyl-(ethyliminomethylidene)-methylazanium

C8H18N3+ — CID 54386690

IUPAC3-aminobutyl-(ethyliminomethylidene)-methylazanium
SMILESCCN=C=[N+](C)CCC(C)N
InChIInChI=1S/C8H18N3/c1-4-10-7-11(3)6-5-8(2)9/h8H,4-6,9H2,1-3H3/q+1
InChIKeyGUUWCUIEIINOMF-UHFFFAOYSA-N
MW156.25 g/mol
LogP0.56
Rot. Bonds4

About 3-aminobutyl-(ethyliminomethylidene)-methylazanium

3-aminobutyl-(ethyliminomethylidene)-methylazanium (PubChem CID 54386690) has the molecular formula C8H18N3+ and a molecular weight of 156.25 g/mol. Its IUPAC name is 3-aminobutyl-(ethyliminomethylidene)-methylazanium.

Molecular Properties

Compound Name3-aminobutyl-(ethyliminomethylidene)-methylazanium
PubChem CID54386690
Molecular FormulaC8H18N3+
Molecular Weight156.25 g/mol
Exact Mass156.15
IUPAC Name3-aminobutyl-(ethyliminomethylidene)-methylazanium
SMILESCCN=C=[N+](C)CCC(C)N
InChIInChI=1S/C8H18N3/c1-4-10-7-11(3)6-5-8(2)9/h8H,4-6,9H2,1-3H3/q+1
InChIKeyGUUWCUIEIINOMF-UHFFFAOYSA-N
XLogP0.56
TPSA41.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-aminobutyl-(ethyliminomethylidene)-methylazanium?
The IUPAC name of 3-aminobutyl-(ethyliminomethylidene)-methylazanium (CID 54386690) is 3-aminobutyl-(ethyliminomethylidene)-methylazanium.
What is the SMILES notation for 3-aminobutyl-(ethyliminomethylidene)-methylazanium?
The canonical SMILES for 3-aminobutyl-(ethyliminomethylidene)-methylazanium is CCN=C=[N+](C)CCC(C)N.
What is the InChIKey of 3-aminobutyl-(ethyliminomethylidene)-methylazanium?
The InChIKey is GUUWCUIEIINOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N3/c1-4-10-7-11(3)6-5-8(2)9/h8H,4-6,9H2,1-3H3/q+1.
What are the key properties of 3-aminobutyl-(ethyliminomethylidene)-methylazanium?
3-aminobutyl-(ethyliminomethylidene)-methylazanium has a molecular weight of 156.25 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobutyl-(ethyliminomethylidene)-methylazanium is sourced from PubChem (CID 54386690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).