1-[ethyl(propan-2-yl)amino]ethylidene-dimethylazanium

C9H21N2+ — CID 123856617

IUPAC1-[ethyl(propan-2-yl)amino]ethylidene-dimethylazanium
SMILESCCN(C(C)=[N+](C)C)C(C)C
InChIInChI=1S/C9H21N2/c1-7-11(8(2)3)9(4)10(5)6/h8H,7H2,1-6H3/q+1
InChIKeyAPLKMXHLNSTNNX-UHFFFAOYSA-N
MW157.28 g/mol
LogP1.41
Rot. Bonds2

About 1-[ethyl(propan-2-yl)amino]ethylidene-dimethylazanium

1-[ethyl(propan-2-yl)amino]ethylidene-dimethylazanium (PubChem CID 123856617) has the molecular formula C9H21N2+ and a molecular weight of 157.28 g/mol. Its IUPAC name is 1-[ethyl(propan-2-yl)amino]ethylidene-dimethylazanium.

Molecular Properties

Compound Name1-[ethyl(propan-2-yl)amino]ethylidene-dimethylazanium
PubChem CID123856617
Molecular FormulaC9H21N2+
Molecular Weight157.28 g/mol
Exact Mass157.17
IUPAC Name1-[ethyl(propan-2-yl)amino]ethylidene-dimethylazanium
SMILESCCN(C(C)=[N+](C)C)C(C)C
InChIInChI=1S/C9H21N2/c1-7-11(8(2)3)9(4)10(5)6/h8H,7H2,1-6H3/q+1
InChIKeyAPLKMXHLNSTNNX-UHFFFAOYSA-N
XLogP1.41
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[ethyl(propan-2-yl)amino]ethylidene-dimethylazanium?
The IUPAC name of 1-[ethyl(propan-2-yl)amino]ethylidene-dimethylazanium (CID 123856617) is 1-[ethyl(propan-2-yl)amino]ethylidene-dimethylazanium.
What is the SMILES notation for 1-[ethyl(propan-2-yl)amino]ethylidene-dimethylazanium?
The canonical SMILES for 1-[ethyl(propan-2-yl)amino]ethylidene-dimethylazanium is CCN(C(C)=[N+](C)C)C(C)C.
What is the InChIKey of 1-[ethyl(propan-2-yl)amino]ethylidene-dimethylazanium?
The InChIKey is APLKMXHLNSTNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N2/c1-7-11(8(2)3)9(4)10(5)6/h8H,7H2,1-6H3/q+1.
What are the key properties of 1-[ethyl(propan-2-yl)amino]ethylidene-dimethylazanium?
1-[ethyl(propan-2-yl)amino]ethylidene-dimethylazanium has a molecular weight of 157.28 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl(propan-2-yl)amino]ethylidene-dimethylazanium is sourced from PubChem (CID 123856617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).