bis(diethylamino)methylidene-bis(2-ethylhexyl)azanium

C25H54N3+ — CID 118374716

IUPACbis(diethylamino)methylidene-bis(2-ethylhexyl)azanium
SMILESCCCCC(CC)C[N+](CC(CC)CCCC)=C(N(CC)CC)N(CC)CC
InChIInChI=1S/C25H54N3/c1-9-17-19-23(11-3)21-28(22-24(12-4)20-18-10-2)25(26(13-5)14-6)27(15-7)16-8/h23-24H,9-22H2,1-8H3/q+1
InChIKeyZCPZUSSJRSFJBM-UHFFFAOYSA-N
MW396.73 g/mol
LogP6.47
Rot. Bonds16

About bis(diethylamino)methylidene-bis(2-ethylhexyl)azanium

bis(diethylamino)methylidene-bis(2-ethylhexyl)azanium (PubChem CID 118374716) has the molecular formula C25H54N3+ and a molecular weight of 396.73 g/mol. Its IUPAC name is bis(diethylamino)methylidene-bis(2-ethylhexyl)azanium.

Molecular Properties

Compound Namebis(diethylamino)methylidene-bis(2-ethylhexyl)azanium
PubChem CID118374716
Molecular FormulaC25H54N3+
Molecular Weight396.73 g/mol
Exact Mass396.43
IUPAC Namebis(diethylamino)methylidene-bis(2-ethylhexyl)azanium
SMILESCCCCC(CC)C[N+](CC(CC)CCCC)=C(N(CC)CC)N(CC)CC
InChIInChI=1S/C25H54N3/c1-9-17-19-23(11-3)21-28(22-24(12-4)20-18-10-2)25(26(13-5)14-6)27(15-7)16-8/h23-24H,9-22H2,1-8H3/q+1
InChIKeyZCPZUSSJRSFJBM-UHFFFAOYSA-N
XLogP6.47
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.73
LogP ≤ 56.47
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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Related Compounds

ethenylidene-(2-ethylhexyl)-(2-hydroxyethyl)azanium
CID 87840281
[(2R)-2-ethylhexyl]-tris[(2S)-2-ethylhexyl]silane
CID 99771332
1-Hexanol, 2-ethyl-, magnesium salt (2:1)
CID 74764164
2-ethylhexan-1-ol;hydron
CID 175010288
2-ethylhexan-1-ol;iron
CID 22477032
1,1,2,2-tetrakis(2-ethylhexyl)hydrazine
CID 123650144
5-ethylnonane;5-propylnonane
CID 157441807
bis(2-ethylhexyl)carbamothioic S-acid
CID 25087104
CID 159249113
CID 159249113
2-ethylhexan-1-ol;zirconium;trihydrochloride
CID 173397810
7-ethyl-3-methylundecane
CID 57085432
dihydroxy(oxo)phosphanium;3-ethylheptane
CID 88713628

Frequently Asked Questions

What is the IUPAC name of bis(diethylamino)methylidene-bis(2-ethylhexyl)azanium?
The IUPAC name of bis(diethylamino)methylidene-bis(2-ethylhexyl)azanium (CID 118374716) is bis(diethylamino)methylidene-bis(2-ethylhexyl)azanium.
What is the SMILES notation for bis(diethylamino)methylidene-bis(2-ethylhexyl)azanium?
The canonical SMILES for bis(diethylamino)methylidene-bis(2-ethylhexyl)azanium is CCCCC(CC)C[N+](CC(CC)CCCC)=C(N(CC)CC)N(CC)CC.
What is the InChIKey of bis(diethylamino)methylidene-bis(2-ethylhexyl)azanium?
The InChIKey is ZCPZUSSJRSFJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H54N3/c1-9-17-19-23(11-3)21-28(22-24(12-4)20-18-10-2)25(26(13-5)14-6)27(15-7)16-8/h23-24H,9-22H2,1-8H3/q+1.
What are the key properties of bis(diethylamino)methylidene-bis(2-ethylhexyl)azanium?
bis(diethylamino)methylidene-bis(2-ethylhexyl)azanium has a molecular weight of 396.73 g/mol, XLogP of 6.47, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diethylamino)methylidene-bis(2-ethylhexyl)azanium is sourced from PubChem (CID 118374716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).