butyl-dimethyl-(4-methyloxepan-4-yl)azanium

C13H28NO+ — CID 123668663

IUPACbutyl-dimethyl-(4-methyloxepan-4-yl)azanium
SMILESCCCC[N+](C)(C)C1(C)CCCOCC1
InChIInChI=1S/C13H28NO/c1-5-6-10-14(3,4)13(2)8-7-11-15-12-9-13/h5-12H2,1-4H3/q+1
InChIKeyZMOZDIYIILYXOJ-UHFFFAOYSA-N
MW214.37 g/mol
LogP2.82
Rot. Bonds4

About butyl-dimethyl-(4-methyloxepan-4-yl)azanium

butyl-dimethyl-(4-methyloxepan-4-yl)azanium (PubChem CID 123668663) has the molecular formula C13H28NO+ and a molecular weight of 214.37 g/mol. Its IUPAC name is butyl-dimethyl-(4-methyloxepan-4-yl)azanium.

Molecular Properties

Compound Namebutyl-dimethyl-(4-methyloxepan-4-yl)azanium
PubChem CID123668663
Molecular FormulaC13H28NO+
Molecular Weight214.37 g/mol
Exact Mass214.22
IUPAC Namebutyl-dimethyl-(4-methyloxepan-4-yl)azanium
SMILESCCCC[N+](C)(C)C1(C)CCCOCC1
InChIInChI=1S/C13H28NO/c1-5-6-10-14(3,4)13(2)8-7-11-15-12-9-13/h5-12H2,1-4H3/q+1
InChIKeyZMOZDIYIILYXOJ-UHFFFAOYSA-N
XLogP2.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 butyl-dimethyl-(4-methyloxepan-4-yl)azanium?
The IUPAC name of butyl-dimethyl-(4-methyloxepan-4-yl)azanium (CID 123668663) is butyl-dimethyl-(4-methyloxepan-4-yl)azanium.
What is the SMILES notation for butyl-dimethyl-(4-methyloxepan-4-yl)azanium?
The canonical SMILES for butyl-dimethyl-(4-methyloxepan-4-yl)azanium is CCCC[N+](C)(C)C1(C)CCCOCC1.
What is the InChIKey of butyl-dimethyl-(4-methyloxepan-4-yl)azanium?
The InChIKey is ZMOZDIYIILYXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28NO/c1-5-6-10-14(3,4)13(2)8-7-11-15-12-9-13/h5-12H2,1-4H3/q+1.
What are the key properties of butyl-dimethyl-(4-methyloxepan-4-yl)azanium?
butyl-dimethyl-(4-methyloxepan-4-yl)azanium has a molecular weight of 214.37 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-dimethyl-(4-methyloxepan-4-yl)azanium is sourced from PubChem (CID 123668663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).