trimethyl-[2-[[(E)-4-oxo-4-[2-(trimethylazaniumyl)ethylamino]but-2-enoyl]amino]ethyl]azanium diiodide

C14H30I2N4O2 — CID 6434678

IUPACtrimethyl-[2-[[(E)-4-oxo-4-[2-(trimethylazaniumyl)ethylamino]but-2-enoyl]amino]ethyl]azanium diiodide
SMILESC[N+](C)(C)CCNC(=O)/C=C/C(=O)NCC[N+](C)(C)C.[I-].[I-]
InChIInChI=1S/C14H28N4O2.2HI/c1-17(2,3)11-9-15-13(19)7-8-14(20)16-10-12-18(4,5)6;;/h7-8H,9-12H2,1-6H3;2*1H/b8-7+;;
InChIKeyVHFGNAOABYBIAT-MIIBGCIDSA-N
MW540.23 g/mol
LogP-6.80
Rot. Bonds8

About trimethyl-[2-[[(E)-4-oxo-4-[2-(trimethylazaniumyl)ethylamino]but-2-enoyl]amino]ethyl]azanium diiodide

trimethyl-[2-[[(E)-4-oxo-4-[2-(trimethylazaniumyl)ethylamino]but-2-enoyl]amino]ethyl]azanium diiodide (PubChem CID 6434678) has the molecular formula C14H30I2N4O2 and a molecular weight of 540.23 g/mol. Its IUPAC name is trimethyl-[2-[[(E)-4-oxo-4-[2-(trimethylazaniumyl)ethylamino]but-2-enoyl]amino]ethyl]azanium diiodide.

Molecular Properties

Compound Nametrimethyl-[2-[[(E)-4-oxo-4-[2-(trimethylazaniumyl)ethylamino]but-2-enoyl]amino]ethyl]azanium diiodide
PubChem CID6434678
Molecular FormulaC14H30I2N4O2
Molecular Weight540.23 g/mol
Exact Mass540.05
IUPAC Nametrimethyl-[2-[[(E)-4-oxo-4-[2-(trimethylazaniumyl)ethylamino]but-2-enoyl]amino]ethyl]azanium diiodide
SMILESC[N+](C)(C)CCNC(=O)/C=C/C(=O)NCC[N+](C)(C)C.[I-].[I-]
InChIInChI=1S/C14H28N4O2.2HI/c1-17(2,3)11-9-15-13(19)7-8-14(20)16-10-12-18(4,5)6;;/h7-8H,9-12H2,1-6H3;2*1H/b8-7+;;
InChIKeyVHFGNAOABYBIAT-MIIBGCIDSA-N
XLogP-6.80
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.23
LogP ≤ 5-6.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[[(E)-4-oxo-4-[2-(trimethylazaniumyl)ethylamino]but-2-enoyl]amino]ethyl]azanium diiodide?
The IUPAC name of trimethyl-[2-[[(E)-4-oxo-4-[2-(trimethylazaniumyl)ethylamino]but-2-enoyl]amino]ethyl]azanium diiodide (CID 6434678) is trimethyl-[2-[[(E)-4-oxo-4-[2-(trimethylazaniumyl)ethylamino]but-2-enoyl]amino]ethyl]azanium diiodide.
What is the SMILES notation for trimethyl-[2-[[(E)-4-oxo-4-[2-(trimethylazaniumyl)ethylamino]but-2-enoyl]amino]ethyl]azanium diiodide?
The canonical SMILES for trimethyl-[2-[[(E)-4-oxo-4-[2-(trimethylazaniumyl)ethylamino]but-2-enoyl]amino]ethyl]azanium diiodide is C[N+](C)(C)CCNC(=O)/C=C/C(=O)NCC[N+](C)(C)C.[I-].[I-].
What is the InChIKey of trimethyl-[2-[[(E)-4-oxo-4-[2-(trimethylazaniumyl)ethylamino]but-2-enoyl]amino]ethyl]azanium diiodide?
The InChIKey is VHFGNAOABYBIAT-MIIBGCIDSA-N. The full InChI is InChI=1S/C14H28N4O2.2HI/c1-17(2,3)11-9-15-13(19)7-8-14(20)16-10-12-18(4,5)6;;/h7-8H,9-12H2,1-6H3;2*1H/b8-7+;;.
What are the key properties of trimethyl-[2-[[(E)-4-oxo-4-[2-(trimethylazaniumyl)ethylamino]but-2-enoyl]amino]ethyl]azanium diiodide?
trimethyl-[2-[[(E)-4-oxo-4-[2-(trimethylazaniumyl)ethylamino]but-2-enoyl]amino]ethyl]azanium diiodide has a molecular weight of 540.23 g/mol, XLogP of -6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[[(E)-4-oxo-4-[2-(trimethylazaniumyl)ethylamino]but-2-enoyl]amino]ethyl]azanium diiodide is sourced from PubChem (CID 6434678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).