4-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]morpholine

C19H22N3O+ — CID 139240236

IUPAC4-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]morpholine
SMILESc1ccc(-n2c[n+](CCN3CCOCC3)c3ccccc32)cc1
InChIInChI=1S/C19H22N3O/c1-2-6-17(7-3-1)22-16-21(18-8-4-5-9-19(18)22)11-10-20-12-14-23-15-13-20/h1-9,16H,10-15H2/q+1
InChIKeyIUICYVIITDKTLY-UHFFFAOYSA-N
MW308.41 g/mol
LogP2.25
Rot. Bonds4

About 4-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]morpholine

4-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]morpholine (PubChem CID 139240236) has the molecular formula C19H22N3O+ and a molecular weight of 308.41 g/mol. Its IUPAC name is 4-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]morpholine.

Molecular Properties

Compound Name4-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]morpholine
PubChem CID139240236
Molecular FormulaC19H22N3O+
Molecular Weight308.41 g/mol
Exact Mass308.18
IUPAC Name4-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]morpholine
SMILESc1ccc(-n2c[n+](CCN3CCOCC3)c3ccccc32)cc1
InChIInChI=1S/C19H22N3O/c1-2-6-17(7-3-1)22-16-21(18-8-4-5-9-19(18)22)11-10-20-12-14-23-15-13-20/h1-9,16H,10-15H2/q+1
InChIKeyIUICYVIITDKTLY-UHFFFAOYSA-N
XLogP2.25
TPSA21.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]morpholine?
The IUPAC name of 4-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]morpholine (CID 139240236) is 4-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]morpholine.
What is the SMILES notation for 4-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]morpholine?
The canonical SMILES for 4-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]morpholine is c1ccc(-n2c[n+](CCN3CCOCC3)c3ccccc32)cc1.
What is the InChIKey of 4-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]morpholine?
The InChIKey is IUICYVIITDKTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N3O/c1-2-6-17(7-3-1)22-16-21(18-8-4-5-9-19(18)22)11-10-20-12-14-23-15-13-20/h1-9,16H,10-15H2/q+1.
What are the key properties of 4-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]morpholine?
4-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]morpholine has a molecular weight of 308.41 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]morpholine is sourced from PubChem (CID 139240236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).