(3-hydroxy-3-phenyl-3-thiophen-2-ylpropyl)-trimethylazanium iodide

C16H22INOS — CID 9652

IUPAC(3-hydroxy-3-phenyl-3-thiophen-2-ylpropyl)-trimethylazanium iodide
SMILESC[N+](C)(C)CCC(O)(c1ccccc1)c1cccs1.[I-]
InChIInChI=1S/C16H22NOS.HI/c1-17(2,3)12-11-16(18,15-10-7-13-19-15)14-8-5-4-6-9-14;/h4-10,13,18H,11-12H2,1-3H3;1H/q+1;/p-1
InChIKeyWSJMOXGMNDDXMQ-UHFFFAOYSA-M
MW403.33 g/mol
LogP0.08
Rot. Bonds5

About (3-hydroxy-3-phenyl-3-thiophen-2-ylpropyl)-trimethylazanium iodide

(3-hydroxy-3-phenyl-3-thiophen-2-ylpropyl)-trimethylazanium iodide (PubChem CID 9652) has the molecular formula C16H22INOS and a molecular weight of 403.33 g/mol. Its IUPAC name is (3-hydroxy-3-phenyl-3-thiophen-2-ylpropyl)-trimethylazanium iodide.

Molecular Properties

Compound Name(3-hydroxy-3-phenyl-3-thiophen-2-ylpropyl)-trimethylazanium iodide
PubChem CID9652
Molecular FormulaC16H22INOS
Molecular Weight403.33 g/mol
Exact Mass403.05
IUPAC Name(3-hydroxy-3-phenyl-3-thiophen-2-ylpropyl)-trimethylazanium iodide
SMILESC[N+](C)(C)CCC(O)(c1ccccc1)c1cccs1.[I-]
InChIInChI=1S/C16H22NOS.HI/c1-17(2,3)12-11-16(18,15-10-7-13-19-15)14-8-5-4-6-9-14;/h4-10,13,18H,11-12H2,1-3H3;1H/q+1;/p-1
InChIKeyWSJMOXGMNDDXMQ-UHFFFAOYSA-M
XLogP0.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tiemonium Iodide
CID 72142
Tiemonium methosulfate
CID 151420
4-Phenyl-1-(phenyl(thiophen-2-yl)methyl)piperidin-4-ol
CID 44426824
1-Benzhydryl-4-(3-methylthiophen-2-yl)piperidin-4-ol
CID 44430033
[6-[methyl(3-phenylpropyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]methanol
CID 156012577
[6-[methyl(2-phenylethyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]methanol
CID 156016892
4-(1-Methyl-4-piperidinyl)-4,9-dihydrothieno[2,3-c][2]benzothiepin-4-ol
CID 9549099
5-(4-Hydroxy-4-thiophen-2-yl-piperidin-1-yl)-2,2-diphenyl-pentanenitrile
CID 10788075
4-(Diethylamino)-1-phenyl-1-(thiophen-2-yl)but-2-yn-1-ol
CID 120858
11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzothiepin-11-ol
CID 12917866
Thihexinol methylbromide
CID 23643
Tiemonium
CID 5473

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-phenyl-3-thiophen-2-ylpropyl)-trimethylazanium iodide?
The IUPAC name of (3-hydroxy-3-phenyl-3-thiophen-2-ylpropyl)-trimethylazanium iodide (CID 9652) is (3-hydroxy-3-phenyl-3-thiophen-2-ylpropyl)-trimethylazanium iodide.
What is the SMILES notation for (3-hydroxy-3-phenyl-3-thiophen-2-ylpropyl)-trimethylazanium iodide?
The canonical SMILES for (3-hydroxy-3-phenyl-3-thiophen-2-ylpropyl)-trimethylazanium iodide is C[N+](C)(C)CCC(O)(c1ccccc1)c1cccs1.[I-].
What is the InChIKey of (3-hydroxy-3-phenyl-3-thiophen-2-ylpropyl)-trimethylazanium iodide?
The InChIKey is WSJMOXGMNDDXMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22NOS.HI/c1-17(2,3)12-11-16(18,15-10-7-13-19-15)14-8-5-4-6-9-14;/h4-10,13,18H,11-12H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (3-hydroxy-3-phenyl-3-thiophen-2-ylpropyl)-trimethylazanium iodide?
(3-hydroxy-3-phenyl-3-thiophen-2-ylpropyl)-trimethylazanium iodide has a molecular weight of 403.33 g/mol, XLogP of 0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-phenyl-3-thiophen-2-ylpropyl)-trimethylazanium iodide is sourced from PubChem (CID 9652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).