dimethyl-(2-methylhexa-2,5-dienoylamino)-propylazanium

C12H23N2O+ — CID 173009466

IUPACdimethyl-(2-methylhexa-2,5-dienoylamino)-propylazanium
SMILESC=CCC=C(C)C(=O)N[N+](C)(C)CCC
InChIInChI=1S/C12H22N2O/c1-6-8-9-11(3)12(15)13-14(4,5)10-7-2/h6,9H,1,7-8,10H2,2-5H3/p+1
InChIKeyYWMJHOLDRVFWLY-UHFFFAOYSA-O
MW211.33 g/mol
LogP2.03
Rot. Bonds6

About dimethyl-(2-methylhexa-2,5-dienoylamino)-propylazanium

dimethyl-(2-methylhexa-2,5-dienoylamino)-propylazanium (PubChem CID 173009466) has the molecular formula C12H23N2O+ and a molecular weight of 211.33 g/mol. Its IUPAC name is dimethyl-(2-methylhexa-2,5-dienoylamino)-propylazanium.

Molecular Properties

Compound Namedimethyl-(2-methylhexa-2,5-dienoylamino)-propylazanium
PubChem CID173009466
Molecular FormulaC12H23N2O+
Molecular Weight211.33 g/mol
Exact Mass211.18
IUPAC Namedimethyl-(2-methylhexa-2,5-dienoylamino)-propylazanium
SMILESC=CCC=C(C)C(=O)N[N+](C)(C)CCC
InChIInChI=1S/C12H22N2O/c1-6-8-9-11(3)12(15)13-14(4,5)10-7-2/h6,9H,1,7-8,10H2,2-5H3/p+1
InChIKeyYWMJHOLDRVFWLY-UHFFFAOYSA-O
XLogP2.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-(2-methylhexa-2,5-dienoylamino)-propylazanium?
The IUPAC name of dimethyl-(2-methylhexa-2,5-dienoylamino)-propylazanium (CID 173009466) is dimethyl-(2-methylhexa-2,5-dienoylamino)-propylazanium.
What is the SMILES notation for dimethyl-(2-methylhexa-2,5-dienoylamino)-propylazanium?
The canonical SMILES for dimethyl-(2-methylhexa-2,5-dienoylamino)-propylazanium is C=CCC=C(C)C(=O)N[N+](C)(C)CCC.
What is the InChIKey of dimethyl-(2-methylhexa-2,5-dienoylamino)-propylazanium?
The InChIKey is YWMJHOLDRVFWLY-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H22N2O/c1-6-8-9-11(3)12(15)13-14(4,5)10-7-2/h6,9H,1,7-8,10H2,2-5H3/p+1.
What are the key properties of dimethyl-(2-methylhexa-2,5-dienoylamino)-propylazanium?
dimethyl-(2-methylhexa-2,5-dienoylamino)-propylazanium has a molecular weight of 211.33 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(2-methylhexa-2,5-dienoylamino)-propylazanium is sourced from PubChem (CID 173009466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).