[4-hydroxy-4-[4-[1-hydroxy-4-(trimethylazaniumyl)butyl]phenyl]butyl]-trimethylazanium diiodide

C20H38I2N2O2 — CID 15284083

IUPAC[4-hydroxy-4-[4-[1-hydroxy-4-(trimethylazaniumyl)butyl]phenyl]butyl]-trimethylazanium diiodide
SMILESC[N+](C)(C)CCCC(O)c1ccc(C(O)CCC[N+](C)(C)C)cc1.[I-].[I-]
InChIInChI=1S/C20H38N2O2.2HI/c1-21(2,3)15-7-9-19(23)17-11-13-18(14-12-17)20(24)10-8-16-22(4,5)6;;/h11-14,19-20,23-24H,7-10,15-16H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyMTPXHCVSFOWSAU-UHFFFAOYSA-L
MW592.34 g/mol
LogP-3.27
Rot. Bonds10

About [4-hydroxy-4-[4-[1-hydroxy-4-(trimethylazaniumyl)butyl]phenyl]butyl]-trimethylazanium diiodide

[4-hydroxy-4-[4-[1-hydroxy-4-(trimethylazaniumyl)butyl]phenyl]butyl]-trimethylazanium diiodide (PubChem CID 15284083) has the molecular formula C20H38I2N2O2 and a molecular weight of 592.34 g/mol. Its IUPAC name is [4-hydroxy-4-[4-[1-hydroxy-4-(trimethylazaniumyl)butyl]phenyl]butyl]-trimethylazanium diiodide.

Molecular Properties

Compound Name[4-hydroxy-4-[4-[1-hydroxy-4-(trimethylazaniumyl)butyl]phenyl]butyl]-trimethylazanium diiodide
PubChem CID15284083
Molecular FormulaC20H38I2N2O2
Molecular Weight592.34 g/mol
Exact Mass592.10
IUPAC Name[4-hydroxy-4-[4-[1-hydroxy-4-(trimethylazaniumyl)butyl]phenyl]butyl]-trimethylazanium diiodide
SMILESC[N+](C)(C)CCCC(O)c1ccc(C(O)CCC[N+](C)(C)C)cc1.[I-].[I-]
InChIInChI=1S/C20H38N2O2.2HI/c1-21(2,3)15-7-9-19(23)17-11-13-18(14-12-17)20(24)10-8-16-22(4,5)6;;/h11-14,19-20,23-24H,7-10,15-16H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyMTPXHCVSFOWSAU-UHFFFAOYSA-L
XLogP-3.27
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.34
LogP ≤ 5-3.27
H-Bond Donors ≤ 52
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

(3-hydroxy-3-phenylpropyl)-trimethylazanium
CID 3026695
1-(4-methylsulfonylphenyl)heptan-1-ol
CID 115783500
1-(4-methylsulfonylphenyl)pent-4-yn-1-ol
CID 115799453
4-methylsulfonyl-1-(4-propan-2-ylphenyl)butan-1-ol
CID 55160995
1-(4-aminophenyl)-5-methylhexan-1-ol
CID 106695506
1-(4-tert-butylphenyl)pentan-1-ol
CID 22486867
4-(1-hydroxytridecyl)phenol
CID 57120972
1-(4-chlorophenyl)-5-methylhexan-1-ol
CID 83158277
(1R)-1-(4-bromophenyl)hexan-1-ol
CID 57438971
(4R)-1-phenylpentane-1,4-diol
CID 13204353
(1R)-1-(4-hydroxyphenyl)butane-1,4-diol
CID 23836266
(1S)-1-phenylpentan-1-ol
CID 6992754

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-[4-[1-hydroxy-4-(trimethylazaniumyl)butyl]phenyl]butyl]-trimethylazanium diiodide?
The IUPAC name of [4-hydroxy-4-[4-[1-hydroxy-4-(trimethylazaniumyl)butyl]phenyl]butyl]-trimethylazanium diiodide (CID 15284083) is [4-hydroxy-4-[4-[1-hydroxy-4-(trimethylazaniumyl)butyl]phenyl]butyl]-trimethylazanium diiodide.
What is the SMILES notation for [4-hydroxy-4-[4-[1-hydroxy-4-(trimethylazaniumyl)butyl]phenyl]butyl]-trimethylazanium diiodide?
The canonical SMILES for [4-hydroxy-4-[4-[1-hydroxy-4-(trimethylazaniumyl)butyl]phenyl]butyl]-trimethylazanium diiodide is C[N+](C)(C)CCCC(O)c1ccc(C(O)CCC[N+](C)(C)C)cc1.[I-].[I-].
What is the InChIKey of [4-hydroxy-4-[4-[1-hydroxy-4-(trimethylazaniumyl)butyl]phenyl]butyl]-trimethylazanium diiodide?
The InChIKey is MTPXHCVSFOWSAU-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H38N2O2.2HI/c1-21(2,3)15-7-9-19(23)17-11-13-18(14-12-17)20(24)10-8-16-22(4,5)6;;/h11-14,19-20,23-24H,7-10,15-16H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of [4-hydroxy-4-[4-[1-hydroxy-4-(trimethylazaniumyl)butyl]phenyl]butyl]-trimethylazanium diiodide?
[4-hydroxy-4-[4-[1-hydroxy-4-(trimethylazaniumyl)butyl]phenyl]butyl]-trimethylazanium diiodide has a molecular weight of 592.34 g/mol, XLogP of -3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-[4-[1-hydroxy-4-(trimethylazaniumyl)butyl]phenyl]butyl]-trimethylazanium diiodide is sourced from PubChem (CID 15284083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).