hydroxy-(3-methylbutan-2-yl)-methylideneazanium

C6H14NO+ — CID 123918260

IUPAChydroxy-(3-methylbutan-2-yl)-methylideneazanium
SMILESC=[N+](O)C(C)C(C)C
InChIInChI=1S/C6H14NO/c1-5(2)6(3)7(4)8/h5-6,8H,4H2,1-3H3/q+1
InChIKeySLRWSWCDLCFWHZ-UHFFFAOYSA-N
MW116.18 g/mol
LogP1.13
Rot. Bonds2

About hydroxy-(3-methylbutan-2-yl)-methylideneazanium

hydroxy-(3-methylbutan-2-yl)-methylideneazanium (PubChem CID 123918260) has the molecular formula C6H14NO+ and a molecular weight of 116.18 g/mol. Its IUPAC name is hydroxy-(3-methylbutan-2-yl)-methylideneazanium.

Molecular Properties

Compound Namehydroxy-(3-methylbutan-2-yl)-methylideneazanium
PubChem CID123918260
Molecular FormulaC6H14NO+
Molecular Weight116.18 g/mol
Exact Mass116.11
IUPAC Namehydroxy-(3-methylbutan-2-yl)-methylideneazanium
SMILESC=[N+](O)C(C)C(C)C
InChIInChI=1S/C6H14NO/c1-5(2)6(3)7(4)8/h5-6,8H,4H2,1-3H3/q+1
InChIKeySLRWSWCDLCFWHZ-UHFFFAOYSA-N
XLogP1.13
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.18
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydroxy-(3-methylbutan-2-yl)-methylideneazanium?
The IUPAC name of hydroxy-(3-methylbutan-2-yl)-methylideneazanium (CID 123918260) is hydroxy-(3-methylbutan-2-yl)-methylideneazanium.
What is the SMILES notation for hydroxy-(3-methylbutan-2-yl)-methylideneazanium?
The canonical SMILES for hydroxy-(3-methylbutan-2-yl)-methylideneazanium is C=[N+](O)C(C)C(C)C.
What is the InChIKey of hydroxy-(3-methylbutan-2-yl)-methylideneazanium?
The InChIKey is SLRWSWCDLCFWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14NO/c1-5(2)6(3)7(4)8/h5-6,8H,4H2,1-3H3/q+1.
What are the key properties of hydroxy-(3-methylbutan-2-yl)-methylideneazanium?
hydroxy-(3-methylbutan-2-yl)-methylideneazanium has a molecular weight of 116.18 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-(3-methylbutan-2-yl)-methylideneazanium is sourced from PubChem (CID 123918260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).