(2-hydroxy-3-prop-2-enylheptyl)-trimethylazanium

C13H28NO+ — CID 87213392

IUPAC(2-hydroxy-3-prop-2-enylheptyl)-trimethylazanium
SMILESC=CCC(CCCC)C(O)C[N+](C)(C)C
InChIInChI=1S/C13H28NO/c1-6-8-10-12(9-7-2)13(15)11-14(3,4)5/h7,12-13,15H,2,6,8-11H2,1,3-5H3/q+1
InChIKeyZDCZVNQTJAFVLO-UHFFFAOYSA-N
MW214.37 g/mol
LogP2.44
Rot. Bonds8

About (2-hydroxy-3-prop-2-enylheptyl)-trimethylazanium

(2-hydroxy-3-prop-2-enylheptyl)-trimethylazanium (PubChem CID 87213392) has the molecular formula C13H28NO+ and a molecular weight of 214.37 g/mol. Its IUPAC name is (2-hydroxy-3-prop-2-enylheptyl)-trimethylazanium.

Molecular Properties

Compound Name(2-hydroxy-3-prop-2-enylheptyl)-trimethylazanium
PubChem CID87213392
Molecular FormulaC13H28NO+
Molecular Weight214.37 g/mol
Exact Mass214.22
IUPAC Name(2-hydroxy-3-prop-2-enylheptyl)-trimethylazanium
SMILESC=CCC(CCCC)C(O)C[N+](C)(C)C
InChIInChI=1S/C13H28NO/c1-6-8-10-12(9-7-2)13(15)11-14(3,4)5/h7,12-13,15H,2,6,8-11H2,1,3-5H3/q+1
InChIKeyZDCZVNQTJAFVLO-UHFFFAOYSA-N
XLogP2.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 52.44
H-Bond Donors ≤ 51
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 (2-hydroxy-3-prop-2-enylheptyl)-trimethylazanium?
The IUPAC name of (2-hydroxy-3-prop-2-enylheptyl)-trimethylazanium (CID 87213392) is (2-hydroxy-3-prop-2-enylheptyl)-trimethylazanium.
What is the SMILES notation for (2-hydroxy-3-prop-2-enylheptyl)-trimethylazanium?
The canonical SMILES for (2-hydroxy-3-prop-2-enylheptyl)-trimethylazanium is C=CCC(CCCC)C(O)C[N+](C)(C)C.
What is the InChIKey of (2-hydroxy-3-prop-2-enylheptyl)-trimethylazanium?
The InChIKey is ZDCZVNQTJAFVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28NO/c1-6-8-10-12(9-7-2)13(15)11-14(3,4)5/h7,12-13,15H,2,6,8-11H2,1,3-5H3/q+1.
What are the key properties of (2-hydroxy-3-prop-2-enylheptyl)-trimethylazanium?
(2-hydroxy-3-prop-2-enylheptyl)-trimethylazanium has a molecular weight of 214.37 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-prop-2-enylheptyl)-trimethylazanium is sourced from PubChem (CID 87213392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).