diethyl-methyl-[2-[methyl-[C-methyl-N-[2-(methylideneamino)but-1-enyl]carbonimidoyl]amino]ethyl]azanium

C15H31N4+ — CID 123924186

IUPACdiethyl-methyl-[2-[methyl-[C-methyl-N-[2-(methylideneamino)but-1-enyl]carbonimidoyl]amino]ethyl]azanium
SMILESC=NC(=C/N=C(\C)N(C)CC[N+](C)(CC)CC)CC
InChIInChI=1S/C15H31N4/c1-8-15(16-5)13-17-14(4)18(6)11-12-19(7,9-2)10-3/h13H,5,8-12H2,1-4,6-7H3/q+1/b15-13?,17-14+
InChIKeyLWINRYSMDLEYAJ-AJLDBXTBSA-N
MW267.44 g/mol
LogP2.78
Rot. Bonds8

About diethyl-methyl-[2-[methyl-[C-methyl-N-[2-(methylideneamino)but-1-enyl]carbonimidoyl]amino]ethyl]azanium

diethyl-methyl-[2-[methyl-[C-methyl-N-[2-(methylideneamino)but-1-enyl]carbonimidoyl]amino]ethyl]azanium (PubChem CID 123924186) has the molecular formula C15H31N4+ and a molecular weight of 267.44 g/mol. Its IUPAC name is diethyl-methyl-[2-[methyl-[C-methyl-N-[2-(methylideneamino)but-1-enyl]carbonimidoyl]amino]ethyl]azanium.

Molecular Properties

Compound Namediethyl-methyl-[2-[methyl-[C-methyl-N-[2-(methylideneamino)but-1-enyl]carbonimidoyl]amino]ethyl]azanium
PubChem CID123924186
Molecular FormulaC15H31N4+
Molecular Weight267.44 g/mol
Exact Mass267.25
IUPAC Namediethyl-methyl-[2-[methyl-[C-methyl-N-[2-(methylideneamino)but-1-enyl]carbonimidoyl]amino]ethyl]azanium
SMILESC=NC(=C/N=C(\C)N(C)CC[N+](C)(CC)CC)CC
InChIInChI=1S/C15H31N4/c1-8-15(16-5)13-17-14(4)18(6)11-12-19(7,9-2)10-3/h13H,5,8-12H2,1-4,6-7H3/q+1/b15-13?,17-14+
InChIKeyLWINRYSMDLEYAJ-AJLDBXTBSA-N
XLogP2.78
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-[2-[methyl-[C-methyl-N-[2-(methylideneamino)but-1-enyl]carbonimidoyl]amino]ethyl]azanium?
The IUPAC name of diethyl-methyl-[2-[methyl-[C-methyl-N-[2-(methylideneamino)but-1-enyl]carbonimidoyl]amino]ethyl]azanium (CID 123924186) is diethyl-methyl-[2-[methyl-[C-methyl-N-[2-(methylideneamino)but-1-enyl]carbonimidoyl]amino]ethyl]azanium.
What is the SMILES notation for diethyl-methyl-[2-[methyl-[C-methyl-N-[2-(methylideneamino)but-1-enyl]carbonimidoyl]amino]ethyl]azanium?
The canonical SMILES for diethyl-methyl-[2-[methyl-[C-methyl-N-[2-(methylideneamino)but-1-enyl]carbonimidoyl]amino]ethyl]azanium is C=NC(=C/N=C(\C)N(C)CC[N+](C)(CC)CC)CC.
What is the InChIKey of diethyl-methyl-[2-[methyl-[C-methyl-N-[2-(methylideneamino)but-1-enyl]carbonimidoyl]amino]ethyl]azanium?
The InChIKey is LWINRYSMDLEYAJ-AJLDBXTBSA-N. The full InChI is InChI=1S/C15H31N4/c1-8-15(16-5)13-17-14(4)18(6)11-12-19(7,9-2)10-3/h13H,5,8-12H2,1-4,6-7H3/q+1/b15-13?,17-14+.
What are the key properties of diethyl-methyl-[2-[methyl-[C-methyl-N-[2-(methylideneamino)but-1-enyl]carbonimidoyl]amino]ethyl]azanium?
diethyl-methyl-[2-[methyl-[C-methyl-N-[2-(methylideneamino)but-1-enyl]carbonimidoyl]amino]ethyl]azanium has a molecular weight of 267.44 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[2-[methyl-[C-methyl-N-[2-(methylideneamino)but-1-enyl]carbonimidoyl]amino]ethyl]azanium is sourced from PubChem (CID 123924186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).