4-methoxybutan-2-yl-dimethyl-propylazanium;prop-1-ene

C13H30NO+ — CID 143174010

IUPAC4-methoxybutan-2-yl-dimethyl-propylazanium;prop-1-ene
SMILESC=CC.CCC[N+](C)(C)C(C)CCOC
InChIInChI=1S/C10H24NO.C3H6/c1-6-8-11(3,4)10(2)7-9-12-5;1-3-2/h10H,6-9H2,1-5H3;3H,1H2,2H3/q+1;
InChIKeyXCFPFLQMLYJYLS-UHFFFAOYSA-N
MW216.39 g/mol
LogP3.09
Rot. Bonds6

About 4-methoxybutan-2-yl-dimethyl-propylazanium;prop-1-ene

4-methoxybutan-2-yl-dimethyl-propylazanium;prop-1-ene (PubChem CID 143174010) has the molecular formula C13H30NO+ and a molecular weight of 216.39 g/mol. Its IUPAC name is 4-methoxybutan-2-yl-dimethyl-propylazanium;prop-1-ene.

Molecular Properties

Compound Name4-methoxybutan-2-yl-dimethyl-propylazanium;prop-1-ene
PubChem CID143174010
Molecular FormulaC13H30NO+
Molecular Weight216.39 g/mol
Exact Mass216.23
IUPAC Name4-methoxybutan-2-yl-dimethyl-propylazanium;prop-1-ene
SMILESC=CC.CCC[N+](C)(C)C(C)CCOC
InChIInChI=1S/C10H24NO.C3H6/c1-6-8-11(3,4)10(2)7-9-12-5;1-3-2/h10H,6-9H2,1-5H3;3H,1H2,2H3/q+1;
InChIKeyXCFPFLQMLYJYLS-UHFFFAOYSA-N
XLogP3.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxybutan-2-yl-dimethyl-propylazanium;prop-1-ene?
The IUPAC name of 4-methoxybutan-2-yl-dimethyl-propylazanium;prop-1-ene (CID 143174010) is 4-methoxybutan-2-yl-dimethyl-propylazanium;prop-1-ene.
What is the SMILES notation for 4-methoxybutan-2-yl-dimethyl-propylazanium;prop-1-ene?
The canonical SMILES for 4-methoxybutan-2-yl-dimethyl-propylazanium;prop-1-ene is C=CC.CCC[N+](C)(C)C(C)CCOC.
What is the InChIKey of 4-methoxybutan-2-yl-dimethyl-propylazanium;prop-1-ene?
The InChIKey is XCFPFLQMLYJYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H24NO.C3H6/c1-6-8-11(3,4)10(2)7-9-12-5;1-3-2/h10H,6-9H2,1-5H3;3H,1H2,2H3/q+1;.
What are the key properties of 4-methoxybutan-2-yl-dimethyl-propylazanium;prop-1-ene?
4-methoxybutan-2-yl-dimethyl-propylazanium;prop-1-ene has a molecular weight of 216.39 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybutan-2-yl-dimethyl-propylazanium;prop-1-ene is sourced from PubChem (CID 143174010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).