2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethyl-trimethylazanium

C11H24Cl2N3O+ — CID 45267159

IUPAC2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethyl-trimethylazanium
SMILESCN(CC[N+](C)(C)C)C(=O)CC(C)(C)N(Cl)Cl
InChIInChI=1S/C11H24Cl2N3O/c1-11(2,15(12)13)9-10(17)14(3)7-8-16(4,5)6/h7-9H2,1-6H3/q+1
InChIKeyJTGQVRXNYVVPFG-UHFFFAOYSA-N
MW285.24 g/mol
LogP1.93
Rot. Bonds6

About 2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethyl-trimethylazanium

2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethyl-trimethylazanium (PubChem CID 45267159) has the molecular formula C11H24Cl2N3O+ and a molecular weight of 285.24 g/mol. Its IUPAC name is 2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethyl-trimethylazanium
PubChem CID45267159
Molecular FormulaC11H24Cl2N3O+
Molecular Weight285.24 g/mol
Exact Mass284.13
IUPAC Name2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethyl-trimethylazanium
SMILESCN(CC[N+](C)(C)C)C(=O)CC(C)(C)N(Cl)Cl
InChIInChI=1S/C11H24Cl2N3O/c1-11(2,15(12)13)9-10(17)14(3)7-8-16(4,5)6/h7-9H2,1-6H3/q+1
InChIKeyJTGQVRXNYVVPFG-UHFFFAOYSA-N
XLogP1.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.24
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethyl-trimethylazanium?
The IUPAC name of 2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethyl-trimethylazanium (CID 45267159) is 2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethyl-trimethylazanium?
The canonical SMILES for 2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethyl-trimethylazanium is CN(CC[N+](C)(C)C)C(=O)CC(C)(C)N(Cl)Cl.
What is the InChIKey of 2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethyl-trimethylazanium?
The InChIKey is JTGQVRXNYVVPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24Cl2N3O/c1-11(2,15(12)13)9-10(17)14(3)7-8-16(4,5)6/h7-9H2,1-6H3/q+1.
What are the key properties of 2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethyl-trimethylazanium?
2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethyl-trimethylazanium has a molecular weight of 285.24 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethyl-trimethylazanium is sourced from PubChem (CID 45267159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).