(2-ethoxycarbonyl-3-iminobutylidene)-dimethylazanium

C9H17N2O2+ — CID 91089059

IUPAC(2-ethoxycarbonyl-3-iminobutylidene)-dimethylazanium
SMILES[H]/N=C(\C)C(C=[N+](C)C)C(=O)OCC
InChIInChI=1S/C9H17N2O2/c1-5-13-9(12)8(7(2)10)6-11(3)4/h6,8,10H,5H2,1-4H3/q+1/b10-7+
InChIKeyRWWIGEKMQYKKSR-JXMROGBWSA-N
MW185.25 g/mol
LogP0.55
Rot. Bonds4

About (2-ethoxycarbonyl-3-iminobutylidene)-dimethylazanium

(2-ethoxycarbonyl-3-iminobutylidene)-dimethylazanium (PubChem CID 91089059) has the molecular formula C9H17N2O2+ and a molecular weight of 185.25 g/mol. Its IUPAC name is (2-ethoxycarbonyl-3-iminobutylidene)-dimethylazanium.

Molecular Properties

Compound Name(2-ethoxycarbonyl-3-iminobutylidene)-dimethylazanium
PubChem CID91089059
Molecular FormulaC9H17N2O2+
Molecular Weight185.25 g/mol
Exact Mass185.13
IUPAC Name(2-ethoxycarbonyl-3-iminobutylidene)-dimethylazanium
SMILES[H]/N=C(\C)C(C=[N+](C)C)C(=O)OCC
InChIInChI=1S/C9H17N2O2/c1-5-13-9(12)8(7(2)10)6-11(3)4/h6,8,10H,5H2,1-4H3/q+1/b10-7+
InChIKeyRWWIGEKMQYKKSR-JXMROGBWSA-N
XLogP0.55
TPSA53.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxycarbonyl-3-iminobutylidene)-dimethylazanium?
The IUPAC name of (2-ethoxycarbonyl-3-iminobutylidene)-dimethylazanium (CID 91089059) is (2-ethoxycarbonyl-3-iminobutylidene)-dimethylazanium.
What is the SMILES notation for (2-ethoxycarbonyl-3-iminobutylidene)-dimethylazanium?
The canonical SMILES for (2-ethoxycarbonyl-3-iminobutylidene)-dimethylazanium is [H]/N=C(\C)C(C=[N+](C)C)C(=O)OCC.
What is the InChIKey of (2-ethoxycarbonyl-3-iminobutylidene)-dimethylazanium?
The InChIKey is RWWIGEKMQYKKSR-JXMROGBWSA-N. The full InChI is InChI=1S/C9H17N2O2/c1-5-13-9(12)8(7(2)10)6-11(3)4/h6,8,10H,5H2,1-4H3/q+1/b10-7+.
What are the key properties of (2-ethoxycarbonyl-3-iminobutylidene)-dimethylazanium?
(2-ethoxycarbonyl-3-iminobutylidene)-dimethylazanium has a molecular weight of 185.25 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxycarbonyl-3-iminobutylidene)-dimethylazanium is sourced from PubChem (CID 91089059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).