[3-[[(E)-but-2-enoyl]amino]-2,2-dimethylpropyl]-trimethylazanium

C12H25N2O+ — CID 58085097

IUPAC[3-[[(E)-but-2-enoyl]amino]-2,2-dimethylpropyl]-trimethylazanium
SMILESC/C=C/C(=O)NCC(C)(C)C[N+](C)(C)C
InChIInChI=1S/C12H24N2O/c1-7-8-11(15)13-9-12(2,3)10-14(4,5)6/h7-8H,9-10H2,1-6H3/p+1/b8-7+
InChIKeyIMFSPKAXCCKHCO-BQYQJAHWSA-O
MW213.34 g/mol
LogP1.41
Rot. Bonds5

About [3-[[(E)-but-2-enoyl]amino]-2,2-dimethylpropyl]-trimethylazanium

[3-[[(E)-but-2-enoyl]amino]-2,2-dimethylpropyl]-trimethylazanium (PubChem CID 58085097) has the molecular formula C12H25N2O+ and a molecular weight of 213.34 g/mol. Its IUPAC name is [3-[[(E)-but-2-enoyl]amino]-2,2-dimethylpropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-[[(E)-but-2-enoyl]amino]-2,2-dimethylpropyl]-trimethylazanium
PubChem CID58085097
Molecular FormulaC12H25N2O+
Molecular Weight213.34 g/mol
Exact Mass213.20
IUPAC Name[3-[[(E)-but-2-enoyl]amino]-2,2-dimethylpropyl]-trimethylazanium
SMILESC/C=C/C(=O)NCC(C)(C)C[N+](C)(C)C
InChIInChI=1S/C12H24N2O/c1-7-8-11(15)13-9-12(2,3)10-14(4,5)6/h7-8H,9-10H2,1-6H3/p+1/b8-7+
InChIKeyIMFSPKAXCCKHCO-BQYQJAHWSA-O
XLogP1.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.34
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 [3-[[(E)-but-2-enoyl]amino]-2,2-dimethylpropyl]-trimethylazanium?
The IUPAC name of [3-[[(E)-but-2-enoyl]amino]-2,2-dimethylpropyl]-trimethylazanium (CID 58085097) is [3-[[(E)-but-2-enoyl]amino]-2,2-dimethylpropyl]-trimethylazanium.
What is the SMILES notation for [3-[[(E)-but-2-enoyl]amino]-2,2-dimethylpropyl]-trimethylazanium?
The canonical SMILES for [3-[[(E)-but-2-enoyl]amino]-2,2-dimethylpropyl]-trimethylazanium is C/C=C/C(=O)NCC(C)(C)C[N+](C)(C)C.
What is the InChIKey of [3-[[(E)-but-2-enoyl]amino]-2,2-dimethylpropyl]-trimethylazanium?
The InChIKey is IMFSPKAXCCKHCO-BQYQJAHWSA-O. The full InChI is InChI=1S/C12H24N2O/c1-7-8-11(15)13-9-12(2,3)10-14(4,5)6/h7-8H,9-10H2,1-6H3/p+1/b8-7+.
What are the key properties of [3-[[(E)-but-2-enoyl]amino]-2,2-dimethylpropyl]-trimethylazanium?
[3-[[(E)-but-2-enoyl]amino]-2,2-dimethylpropyl]-trimethylazanium has a molecular weight of 213.34 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(E)-but-2-enoyl]amino]-2,2-dimethylpropyl]-trimethylazanium is sourced from PubChem (CID 58085097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).