1-hydroxyethyl-dimethyl-prop-2-enylazanium

C7H16NO+ — CID 21429945

IUPAC1-hydroxyethyl-dimethyl-prop-2-enylazanium
SMILESC=CC[N+](C)(C)C(C)O
InChIInChI=1S/C7H16NO/c1-5-6-8(3,4)7(2)9/h5,7,9H,1,6H2,2-4H3/q+1
InChIKeyFIUCYWSDUSDGOF-UHFFFAOYSA-N
MW130.21 g/mol
LogP0.59
Rot. Bonds3

About 1-hydroxyethyl-dimethyl-prop-2-enylazanium

1-hydroxyethyl-dimethyl-prop-2-enylazanium (PubChem CID 21429945) has the molecular formula C7H16NO+ and a molecular weight of 130.21 g/mol. Its IUPAC name is 1-hydroxyethyl-dimethyl-prop-2-enylazanium.

Molecular Properties

Compound Name1-hydroxyethyl-dimethyl-prop-2-enylazanium
PubChem CID21429945
Molecular FormulaC7H16NO+
Molecular Weight130.21 g/mol
Exact Mass130.12
IUPAC Name1-hydroxyethyl-dimethyl-prop-2-enylazanium
SMILESC=CC[N+](C)(C)C(C)O
InChIInChI=1S/C7H16NO/c1-5-6-8(3,4)7(2)9/h5,7,9H,1,6H2,2-4H3/q+1
InChIKeyFIUCYWSDUSDGOF-UHFFFAOYSA-N
XLogP0.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.21
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 1-hydroxyethyl-dimethyl-prop-2-enylazanium?
The IUPAC name of 1-hydroxyethyl-dimethyl-prop-2-enylazanium (CID 21429945) is 1-hydroxyethyl-dimethyl-prop-2-enylazanium.
What is the SMILES notation for 1-hydroxyethyl-dimethyl-prop-2-enylazanium?
The canonical SMILES for 1-hydroxyethyl-dimethyl-prop-2-enylazanium is C=CC[N+](C)(C)C(C)O.
What is the InChIKey of 1-hydroxyethyl-dimethyl-prop-2-enylazanium?
The InChIKey is FIUCYWSDUSDGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16NO/c1-5-6-8(3,4)7(2)9/h5,7,9H,1,6H2,2-4H3/q+1.
What are the key properties of 1-hydroxyethyl-dimethyl-prop-2-enylazanium?
1-hydroxyethyl-dimethyl-prop-2-enylazanium has a molecular weight of 130.21 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl-dimethyl-prop-2-enylazanium is sourced from PubChem (CID 21429945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).