bis(dibutylamino)methylidene-(2-ethylhexyl)-methylazanium

C26H56N3+ — CID 87357937

IUPACbis(dibutylamino)methylidene-(2-ethylhexyl)-methylazanium
SMILESCCCCC(CC)C[N+](C)=C(N(CCCC)CCCC)N(CCCC)CCCC
InChIInChI=1S/C26H56N3/c1-8-14-19-25(13-6)24-27(7)26(28(20-15-9-2)21-16-10-3)29(22-17-11-4)23-18-12-5/h25H,8-24H2,1-7H3/q+1
InChIKeyIVQYROFXBAQILK-UHFFFAOYSA-N
MW410.76 g/mol
LogP7.01
Rot. Bonds18

About bis(dibutylamino)methylidene-(2-ethylhexyl)-methylazanium

bis(dibutylamino)methylidene-(2-ethylhexyl)-methylazanium (PubChem CID 87357937) has the molecular formula C26H56N3+ and a molecular weight of 410.76 g/mol. Its IUPAC name is bis(dibutylamino)methylidene-(2-ethylhexyl)-methylazanium.

Molecular Properties

Compound Namebis(dibutylamino)methylidene-(2-ethylhexyl)-methylazanium
PubChem CID87357937
Molecular FormulaC26H56N3+
Molecular Weight410.76 g/mol
Exact Mass410.45
IUPAC Namebis(dibutylamino)methylidene-(2-ethylhexyl)-methylazanium
SMILESCCCCC(CC)C[N+](C)=C(N(CCCC)CCCC)N(CCCC)CCCC
InChIInChI=1S/C26H56N3/c1-8-14-19-25(13-6)24-27(7)26(28(20-15-9-2)21-16-10-3)29(22-17-11-4)23-18-12-5/h25H,8-24H2,1-7H3/q+1
InChIKeyIVQYROFXBAQILK-UHFFFAOYSA-N
XLogP7.01
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.76
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(dibutylamino)methylidene-(2-ethylhexyl)-methylazanium?
The IUPAC name of bis(dibutylamino)methylidene-(2-ethylhexyl)-methylazanium (CID 87357937) is bis(dibutylamino)methylidene-(2-ethylhexyl)-methylazanium.
What is the SMILES notation for bis(dibutylamino)methylidene-(2-ethylhexyl)-methylazanium?
The canonical SMILES for bis(dibutylamino)methylidene-(2-ethylhexyl)-methylazanium is CCCCC(CC)C[N+](C)=C(N(CCCC)CCCC)N(CCCC)CCCC.
What is the InChIKey of bis(dibutylamino)methylidene-(2-ethylhexyl)-methylazanium?
The InChIKey is IVQYROFXBAQILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H56N3/c1-8-14-19-25(13-6)24-27(7)26(28(20-15-9-2)21-16-10-3)29(22-17-11-4)23-18-12-5/h25H,8-24H2,1-7H3/q+1.
What are the key properties of bis(dibutylamino)methylidene-(2-ethylhexyl)-methylazanium?
bis(dibutylamino)methylidene-(2-ethylhexyl)-methylazanium has a molecular weight of 410.76 g/mol, XLogP of 7.01, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dibutylamino)methylidene-(2-ethylhexyl)-methylazanium is sourced from PubChem (CID 87357937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).