[(Z)-3-hydroxy-4-(methylamino)but-3-enyl]-dimethylazanium

C7H17N2O+ — CID 143732021

IUPAC[(Z)-3-hydroxy-4-(methylamino)but-3-enyl]-dimethylazanium
SMILESCN/C=C(\O)CC[NH+](C)C
InChIInChI=1S/C7H16N2O/c1-8-6-7(10)4-5-9(2)3/h6,8,10H,4-5H2,1-3H3/p+1/b7-6-
InChIKeyPOXALCVSADDIGY-SREVYHEPSA-O
MW145.23 g/mol
LogP-0.86
Rot. Bonds4

About [(Z)-3-hydroxy-4-(methylamino)but-3-enyl]-dimethylazanium

[(Z)-3-hydroxy-4-(methylamino)but-3-enyl]-dimethylazanium (PubChem CID 143732021) has the molecular formula C7H17N2O+ and a molecular weight of 145.23 g/mol. Its IUPAC name is [(Z)-3-hydroxy-4-(methylamino)but-3-enyl]-dimethylazanium.

Molecular Properties

Compound Name[(Z)-3-hydroxy-4-(methylamino)but-3-enyl]-dimethylazanium
PubChem CID143732021
Molecular FormulaC7H17N2O+
Molecular Weight145.23 g/mol
Exact Mass145.13
IUPAC Name[(Z)-3-hydroxy-4-(methylamino)but-3-enyl]-dimethylazanium
SMILESCN/C=C(\O)CC[NH+](C)C
InChIInChI=1S/C7H16N2O/c1-8-6-7(10)4-5-9(2)3/h6,8,10H,4-5H2,1-3H3/p+1/b7-6-
InChIKeyPOXALCVSADDIGY-SREVYHEPSA-O
XLogP-0.86
TPSA36.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.23
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-hydroxy-4-(methylamino)but-3-enyl]-dimethylazanium?
The IUPAC name of [(Z)-3-hydroxy-4-(methylamino)but-3-enyl]-dimethylazanium (CID 143732021) is [(Z)-3-hydroxy-4-(methylamino)but-3-enyl]-dimethylazanium.
What is the SMILES notation for [(Z)-3-hydroxy-4-(methylamino)but-3-enyl]-dimethylazanium?
The canonical SMILES for [(Z)-3-hydroxy-4-(methylamino)but-3-enyl]-dimethylazanium is CN/C=C(\O)CC[NH+](C)C.
What is the InChIKey of [(Z)-3-hydroxy-4-(methylamino)but-3-enyl]-dimethylazanium?
The InChIKey is POXALCVSADDIGY-SREVYHEPSA-O. The full InChI is InChI=1S/C7H16N2O/c1-8-6-7(10)4-5-9(2)3/h6,8,10H,4-5H2,1-3H3/p+1/b7-6-.
What are the key properties of [(Z)-3-hydroxy-4-(methylamino)but-3-enyl]-dimethylazanium?
[(Z)-3-hydroxy-4-(methylamino)but-3-enyl]-dimethylazanium has a molecular weight of 145.23 g/mol, XLogP of -0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-hydroxy-4-(methylamino)but-3-enyl]-dimethylazanium is sourced from PubChem (CID 143732021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).