bis(1-hydroxyethyl)-methyl-prop-2-enylazanium

C8H18NO2+ — CID 87148515

IUPACbis(1-hydroxyethyl)-methyl-prop-2-enylazanium
SMILESC=CC[N+](C)(C(C)O)C(C)O
InChIInChI=1S/C8H18NO2/c1-5-6-9(4,7(2)10)8(3)11/h5,7-8,10-11H,1,6H2,2-4H3/q+1
InChIKeyZLVIZVXABZADMQ-UHFFFAOYSA-N
MW160.24 g/mol
LogP0.30
Rot. Bonds4

About bis(1-hydroxyethyl)-methyl-prop-2-enylazanium

bis(1-hydroxyethyl)-methyl-prop-2-enylazanium (PubChem CID 87148515) has the molecular formula C8H18NO2+ and a molecular weight of 160.24 g/mol. Its IUPAC name is bis(1-hydroxyethyl)-methyl-prop-2-enylazanium.

Molecular Properties

Compound Namebis(1-hydroxyethyl)-methyl-prop-2-enylazanium
PubChem CID87148515
Molecular FormulaC8H18NO2+
Molecular Weight160.24 g/mol
Exact Mass160.13
IUPAC Namebis(1-hydroxyethyl)-methyl-prop-2-enylazanium
SMILESC=CC[N+](C)(C(C)O)C(C)O
InChIInChI=1S/C8H18NO2/c1-5-6-9(4,7(2)10)8(3)11/h5,7-8,10-11H,1,6H2,2-4H3/q+1
InChIKeyZLVIZVXABZADMQ-UHFFFAOYSA-N
XLogP0.30
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 bis(1-hydroxyethyl)-methyl-prop-2-enylazanium?
The IUPAC name of bis(1-hydroxyethyl)-methyl-prop-2-enylazanium (CID 87148515) is bis(1-hydroxyethyl)-methyl-prop-2-enylazanium.
What is the SMILES notation for bis(1-hydroxyethyl)-methyl-prop-2-enylazanium?
The canonical SMILES for bis(1-hydroxyethyl)-methyl-prop-2-enylazanium is C=CC[N+](C)(C(C)O)C(C)O.
What is the InChIKey of bis(1-hydroxyethyl)-methyl-prop-2-enylazanium?
The InChIKey is ZLVIZVXABZADMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18NO2/c1-5-6-9(4,7(2)10)8(3)11/h5,7-8,10-11H,1,6H2,2-4H3/q+1.
What are the key properties of bis(1-hydroxyethyl)-methyl-prop-2-enylazanium?
bis(1-hydroxyethyl)-methyl-prop-2-enylazanium has a molecular weight of 160.24 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-hydroxyethyl)-methyl-prop-2-enylazanium is sourced from PubChem (CID 87148515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).