methylidene-[[(3S)-oxan-3-yl]methylidene]azanium

C7H12NO+ — CID 163460414

IUPACmethylidene-[[(3S)-oxan-3-yl]methylidene]azanium
SMILESC=[N+]=C[C@@H]1CCCOC1
InChIInChI=1S/C7H12NO/c1-8-5-7-3-2-4-9-6-7/h5,7H,1-4,6H2/q+1/t7-/m0/s1
InChIKeyOQZWVYRXTCDWLY-ZETCQYMHSA-N
MW126.18 g/mol
LogP0.25
Rot. Bonds1

About methylidene-[[(3S)-oxan-3-yl]methylidene]azanium

methylidene-[[(3S)-oxan-3-yl]methylidene]azanium (PubChem CID 163460414) has the molecular formula C7H12NO+ and a molecular weight of 126.18 g/mol. Its IUPAC name is methylidene-[[(3S)-oxan-3-yl]methylidene]azanium.

Molecular Properties

Compound Namemethylidene-[[(3S)-oxan-3-yl]methylidene]azanium
PubChem CID163460414
Molecular FormulaC7H12NO+
Molecular Weight126.18 g/mol
Exact Mass126.09
IUPAC Namemethylidene-[[(3S)-oxan-3-yl]methylidene]azanium
SMILESC=[N+]=C[C@@H]1CCCOC1
InChIInChI=1S/C7H12NO/c1-8-5-7-3-2-4-9-6-7/h5,7H,1-4,6H2/q+1/t7-/m0/s1
InChIKeyOQZWVYRXTCDWLY-ZETCQYMHSA-N
XLogP0.25
TPSA23.33 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylidene-[[(3S)-oxan-3-yl]methylidene]azanium?
The IUPAC name of methylidene-[[(3S)-oxan-3-yl]methylidene]azanium (CID 163460414) is methylidene-[[(3S)-oxan-3-yl]methylidene]azanium.
What is the SMILES notation for methylidene-[[(3S)-oxan-3-yl]methylidene]azanium?
The canonical SMILES for methylidene-[[(3S)-oxan-3-yl]methylidene]azanium is C=[N+]=C[C@@H]1CCCOC1.
What is the InChIKey of methylidene-[[(3S)-oxan-3-yl]methylidene]azanium?
The InChIKey is OQZWVYRXTCDWLY-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H12NO/c1-8-5-7-3-2-4-9-6-7/h5,7H,1-4,6H2/q+1/t7-/m0/s1.
What are the key properties of methylidene-[[(3S)-oxan-3-yl]methylidene]azanium?
methylidene-[[(3S)-oxan-3-yl]methylidene]azanium has a molecular weight of 126.18 g/mol, XLogP of 0.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methylidene-[[(3S)-oxan-3-yl]methylidene]azanium is sourced from PubChem (CID 163460414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).