2-[(1R,5R,7R,11S)-5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol

C12H21INO2+ — CID 51412594

IUPAC2-[(1R,5R,7R,11S)-5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol
SMILESOCC[N+]12CO[C@@H]3CCC[C@H](C[C@@H]1CI)[C@@H]32
InChIInChI=1S/C12H21INO2/c13-7-10-6-9-2-1-3-11-12(9)14(10,4-5-15)8-16-11/h9-12,15H,1-8H2/q+1/t9-,10-,11-,12+,14?/m1/s1
InChIKeyOMTYTCOKKOZNSI-USYLUROPSA-N
MW338.21 g/mol
LogP1.53
Rot. Bonds3

About 2-[(1R,5R,7R,11S)-5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol

2-[(1R,5R,7R,11S)-5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol (PubChem CID 51412594) has the molecular formula C12H21INO2+ and a molecular weight of 338.21 g/mol. Its IUPAC name is 2-[(1R,5R,7R,11S)-5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol.

Molecular Properties

Compound Name2-[(1R,5R,7R,11S)-5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol
PubChem CID51412594
Molecular FormulaC12H21INO2+
Molecular Weight338.21 g/mol
Exact Mass338.06
IUPAC Name2-[(1R,5R,7R,11S)-5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol
SMILESOCC[N+]12CO[C@@H]3CCC[C@H](C[C@@H]1CI)[C@@H]32
InChIInChI=1S/C12H21INO2/c13-7-10-6-9-2-1-3-11-12(9)14(10,4-5-15)8-16-11/h9-12,15H,1-8H2/q+1/t9-,10-,11-,12+,14?/m1/s1
InChIKeyOMTYTCOKKOZNSI-USYLUROPSA-N
XLogP1.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5R,7R,11S)-5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol?
The IUPAC name of 2-[(1R,5R,7R,11S)-5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol (CID 51412594) is 2-[(1R,5R,7R,11S)-5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol.
What is the SMILES notation for 2-[(1R,5R,7R,11S)-5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol?
The canonical SMILES for 2-[(1R,5R,7R,11S)-5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol is OCC[N+]12CO[C@@H]3CCC[C@H](C[C@@H]1CI)[C@@H]32.
What is the InChIKey of 2-[(1R,5R,7R,11S)-5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol?
The InChIKey is OMTYTCOKKOZNSI-USYLUROPSA-N. The full InChI is InChI=1S/C12H21INO2/c13-7-10-6-9-2-1-3-11-12(9)14(10,4-5-15)8-16-11/h9-12,15H,1-8H2/q+1/t9-,10-,11-,12+,14?/m1/s1.
What are the key properties of 2-[(1R,5R,7R,11S)-5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol?
2-[(1R,5R,7R,11S)-5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol has a molecular weight of 338.21 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5R,7R,11S)-5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol is sourced from PubChem (CID 51412594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).