3-(dimethylazaniumyl)propyl-[(2-hydroxy-5-iodo-3-methylphenyl)methyl]-methylazanium dichloride

C14H25Cl2IN2O — CID 2737336

IUPAC3-(dimethylazaniumyl)propyl-[(2-hydroxy-5-iodo-3-methylphenyl)methyl]-methylazanium dichloride
SMILESCc1cc(I)cc(C[NH+](C)CCC[NH+](C)C)c1O.[Cl-].[Cl-]
InChIInChI=1S/C14H23IN2O.2ClH/c1-11-8-13(15)9-12(14(11)18)10-17(4)7-5-6-16(2)3;;/h8-9,18H,5-7,10H2,1-4H3;2*1H
InChIKeySXPLHSWEPJPKDJ-UHFFFAOYSA-N
MW435.18 g/mol
LogP-6.14
Rot. Bonds6

About 3-(dimethylazaniumyl)propyl-[(2-hydroxy-5-iodo-3-methylphenyl)methyl]-methylazanium dichloride

3-(dimethylazaniumyl)propyl-[(2-hydroxy-5-iodo-3-methylphenyl)methyl]-methylazanium dichloride (PubChem CID 2737336) has the molecular formula C14H25Cl2IN2O and a molecular weight of 435.18 g/mol. Its IUPAC name is 3-(dimethylazaniumyl)propyl-[(2-hydroxy-5-iodo-3-methylphenyl)methyl]-methylazanium dichloride.

Molecular Properties

Compound Name3-(dimethylazaniumyl)propyl-[(2-hydroxy-5-iodo-3-methylphenyl)methyl]-methylazanium dichloride
PubChem CID2737336
Molecular FormulaC14H25Cl2IN2O
Molecular Weight435.18 g/mol
Exact Mass434.04
IUPAC Name3-(dimethylazaniumyl)propyl-[(2-hydroxy-5-iodo-3-methylphenyl)methyl]-methylazanium dichloride
SMILESCc1cc(I)cc(C[NH+](C)CCC[NH+](C)C)c1O.[Cl-].[Cl-]
InChIInChI=1S/C14H23IN2O.2ClH/c1-11-8-13(15)9-12(14(11)18)10-17(4)7-5-6-16(2)3;;/h8-9,18H,5-7,10H2,1-4H3;2*1H
InChIKeySXPLHSWEPJPKDJ-UHFFFAOYSA-N
XLogP-6.14
TPSA29.11 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.18
LogP ≤ 5-6.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylazaniumyl)propyl-[(2-hydroxy-5-iodo-3-methylphenyl)methyl]-methylazanium dichloride?
The IUPAC name of 3-(dimethylazaniumyl)propyl-[(2-hydroxy-5-iodo-3-methylphenyl)methyl]-methylazanium dichloride (CID 2737336) is 3-(dimethylazaniumyl)propyl-[(2-hydroxy-5-iodo-3-methylphenyl)methyl]-methylazanium dichloride.
What is the SMILES notation for 3-(dimethylazaniumyl)propyl-[(2-hydroxy-5-iodo-3-methylphenyl)methyl]-methylazanium dichloride?
The canonical SMILES for 3-(dimethylazaniumyl)propyl-[(2-hydroxy-5-iodo-3-methylphenyl)methyl]-methylazanium dichloride is Cc1cc(I)cc(C[NH+](C)CCC[NH+](C)C)c1O.[Cl-].[Cl-].
What is the InChIKey of 3-(dimethylazaniumyl)propyl-[(2-hydroxy-5-iodo-3-methylphenyl)methyl]-methylazanium dichloride?
The InChIKey is SXPLHSWEPJPKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23IN2O.2ClH/c1-11-8-13(15)9-12(14(11)18)10-17(4)7-5-6-16(2)3;;/h8-9,18H,5-7,10H2,1-4H3;2*1H.
What are the key properties of 3-(dimethylazaniumyl)propyl-[(2-hydroxy-5-iodo-3-methylphenyl)methyl]-methylazanium dichloride?
3-(dimethylazaniumyl)propyl-[(2-hydroxy-5-iodo-3-methylphenyl)methyl]-methylazanium dichloride has a molecular weight of 435.18 g/mol, XLogP of -6.14, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylazaniumyl)propyl-[(2-hydroxy-5-iodo-3-methylphenyl)methyl]-methylazanium dichloride is sourced from PubChem (CID 2737336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).