[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-dimethyl-propan-2-ylazanium;hydroiodide

C13H21Cl2INO+ — CID 126959899

IUPAC[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-dimethyl-propan-2-ylazanium;hydroiodide
SMILESCC(C)[N+](C)(C)CC(O)c1ccc(Cl)c(Cl)c1.I
InChIInChI=1S/C13H20Cl2NO.HI/c1-9(2)16(3,4)8-13(17)10-5-6-11(14)12(15)7-10;/h5-7,9,13,17H,8H2,1-4H3;1H/q+1;
InChIKeyKQYFYSURCNOUBL-UHFFFAOYSA-N
MW405.13 g/mol
LogP4.13
Rot. Bonds4

About [2-(3,4-dichlorophenyl)-2-hydroxyethyl]-dimethyl-propan-2-ylazanium;hydroiodide

[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-dimethyl-propan-2-ylazanium;hydroiodide (PubChem CID 126959899) has the molecular formula C13H21Cl2INO+ and a molecular weight of 405.13 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-2-hydroxyethyl]-dimethyl-propan-2-ylazanium;hydroiodide.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-dimethyl-propan-2-ylazanium;hydroiodide
PubChem CID126959899
Molecular FormulaC13H21Cl2INO+
Molecular Weight405.13 g/mol
Exact Mass404.00
IUPAC Name[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-dimethyl-propan-2-ylazanium;hydroiodide
SMILESCC(C)[N+](C)(C)CC(O)c1ccc(Cl)c(Cl)c1.I
InChIInChI=1S/C13H20Cl2NO.HI/c1-9(2)16(3,4)8-13(17)10-5-6-11(14)12(15)7-10;/h5-7,9,13,17H,8H2,1-4H3;1H/q+1;
InChIKeyKQYFYSURCNOUBL-UHFFFAOYSA-N
XLogP4.13
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.13
LogP ≤ 54.13
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-(3,4-dichlorophenyl)-2-hydroxyethyl]-dimethyl-propan-2-ylazanium;hydroiodide?
The IUPAC name of [2-(3,4-dichlorophenyl)-2-hydroxyethyl]-dimethyl-propan-2-ylazanium;hydroiodide (CID 126959899) is [2-(3,4-dichlorophenyl)-2-hydroxyethyl]-dimethyl-propan-2-ylazanium;hydroiodide.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-2-hydroxyethyl]-dimethyl-propan-2-ylazanium;hydroiodide?
The canonical SMILES for [2-(3,4-dichlorophenyl)-2-hydroxyethyl]-dimethyl-propan-2-ylazanium;hydroiodide is CC(C)[N+](C)(C)CC(O)c1ccc(Cl)c(Cl)c1.I.
What is the InChIKey of [2-(3,4-dichlorophenyl)-2-hydroxyethyl]-dimethyl-propan-2-ylazanium;hydroiodide?
The InChIKey is KQYFYSURCNOUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Cl2NO.HI/c1-9(2)16(3,4)8-13(17)10-5-6-11(14)12(15)7-10;/h5-7,9,13,17H,8H2,1-4H3;1H/q+1;.
What are the key properties of [2-(3,4-dichlorophenyl)-2-hydroxyethyl]-dimethyl-propan-2-ylazanium;hydroiodide?
[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-dimethyl-propan-2-ylazanium;hydroiodide has a molecular weight of 405.13 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)-2-hydroxyethyl]-dimethyl-propan-2-ylazanium;hydroiodide is sourced from PubChem (CID 126959899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).