ethyl-methyl-propan-2-yl-propylazanium

C9H22N+ — CID 87299517

IUPACethyl-methyl-propan-2-yl-propylazanium
SMILESCCC[N+](C)(CC)C(C)C
InChIInChI=1S/C9H22N/c1-6-8-10(5,7-2)9(3)4/h9H,6-8H2,1-5H3/q+1
InChIKeyMGKSZJZWMLUTKO-UHFFFAOYSA-N
MW144.28 g/mol
LogP2.27
Rot. Bonds4

About ethyl-methyl-propan-2-yl-propylazanium

ethyl-methyl-propan-2-yl-propylazanium (PubChem CID 87299517) has the molecular formula C9H22N+ and a molecular weight of 144.28 g/mol. Its IUPAC name is ethyl-methyl-propan-2-yl-propylazanium.

Molecular Properties

Compound Nameethyl-methyl-propan-2-yl-propylazanium
PubChem CID87299517
Molecular FormulaC9H22N+
Molecular Weight144.28 g/mol
Exact Mass144.17
IUPAC Nameethyl-methyl-propan-2-yl-propylazanium
SMILESCCC[N+](C)(CC)C(C)C
InChIInChI=1S/C9H22N/c1-6-8-10(5,7-2)9(3)4/h9H,6-8H2,1-5H3/q+1
InChIKeyMGKSZJZWMLUTKO-UHFFFAOYSA-N
XLogP2.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.28
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl-methyl-propan-2-yl-propylazanium?
The IUPAC name of ethyl-methyl-propan-2-yl-propylazanium (CID 87299517) is ethyl-methyl-propan-2-yl-propylazanium.
What is the SMILES notation for ethyl-methyl-propan-2-yl-propylazanium?
The canonical SMILES for ethyl-methyl-propan-2-yl-propylazanium is CCC[N+](C)(CC)C(C)C.
What is the InChIKey of ethyl-methyl-propan-2-yl-propylazanium?
The InChIKey is MGKSZJZWMLUTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N/c1-6-8-10(5,7-2)9(3)4/h9H,6-8H2,1-5H3/q+1.
What are the key properties of ethyl-methyl-propan-2-yl-propylazanium?
ethyl-methyl-propan-2-yl-propylazanium has a molecular weight of 144.28 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-methyl-propan-2-yl-propylazanium is sourced from PubChem (CID 87299517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).