2-(1-methylazepan-1-ium-1-yl)-1-phenylethanol iodide

C15H24INO — CID 24746774

IUPAC2-(1-methylazepan-1-ium-1-yl)-1-phenylethanol iodide
SMILESC[N+]1(CC(O)c2ccccc2)CCCCCC1.[I-]
InChIInChI=1S/C15H24NO.HI/c1-16(11-7-2-3-8-12-16)13-15(17)14-9-5-4-6-10-14;/h4-6,9-10,15,17H,2-3,7-8,11-13H2,1H3;1H/q+1;/p-1
InChIKeySTCIQFPHEXJKMJ-UHFFFAOYSA-M
MW361.27 g/mol
LogP-0.26
Rot. Bonds3

About 2-(1-methylazepan-1-ium-1-yl)-1-phenylethanol iodide

2-(1-methylazepan-1-ium-1-yl)-1-phenylethanol iodide (PubChem CID 24746774) has the molecular formula C15H24INO and a molecular weight of 361.27 g/mol. Its IUPAC name is 2-(1-methylazepan-1-ium-1-yl)-1-phenylethanol iodide.

Molecular Properties

Compound Name2-(1-methylazepan-1-ium-1-yl)-1-phenylethanol iodide
PubChem CID24746774
Molecular FormulaC15H24INO
Molecular Weight361.27 g/mol
Exact Mass361.09
IUPAC Name2-(1-methylazepan-1-ium-1-yl)-1-phenylethanol iodide
SMILESC[N+]1(CC(O)c2ccccc2)CCCCCC1.[I-]
InChIInChI=1S/C15H24NO.HI/c1-16(11-7-2-3-8-12-16)13-15(17)14-9-5-4-6-10-14;/h4-6,9-10,15,17H,2-3,7-8,11-13H2,1H3;1H/q+1;/p-1
InChIKeySTCIQFPHEXJKMJ-UHFFFAOYSA-M
XLogP-0.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-(1-methylazepan-1-ium-1-yl)-1-phenylethanol iodide?
The IUPAC name of 2-(1-methylazepan-1-ium-1-yl)-1-phenylethanol iodide (CID 24746774) is 2-(1-methylazepan-1-ium-1-yl)-1-phenylethanol iodide.
What is the SMILES notation for 2-(1-methylazepan-1-ium-1-yl)-1-phenylethanol iodide?
The canonical SMILES for 2-(1-methylazepan-1-ium-1-yl)-1-phenylethanol iodide is C[N+]1(CC(O)c2ccccc2)CCCCCC1.[I-].
What is the InChIKey of 2-(1-methylazepan-1-ium-1-yl)-1-phenylethanol iodide?
The InChIKey is STCIQFPHEXJKMJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H24NO.HI/c1-16(11-7-2-3-8-12-16)13-15(17)14-9-5-4-6-10-14;/h4-6,9-10,15,17H,2-3,7-8,11-13H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(1-methylazepan-1-ium-1-yl)-1-phenylethanol iodide?
2-(1-methylazepan-1-ium-1-yl)-1-phenylethanol iodide has a molecular weight of 361.27 g/mol, XLogP of -0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylazepan-1-ium-1-yl)-1-phenylethanol iodide is sourced from PubChem (CID 24746774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).