1-[4-[2-hydroxy-3-(1-methylazepan-1-ium-1-yl)propoxy]phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol diiodide

C26H46I2N2O4 — CID 137321548

IUPAC1-[4-[2-hydroxy-3-(1-methylazepan-1-ium-1-yl)propoxy]phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol diiodide
SMILESC[N+]1(CC(O)COc2ccc(OCC(O)C[N+]3(C)CCCCCC3)cc2)CCCCCC1.[I-].[I-]
InChIInChI=1S/C26H46N2O4.2HI/c1-27(15-7-3-4-8-16-27)19-23(29)21-31-25-11-13-26(14-12-25)32-22-24(30)20-28(2)17-9-5-6-10-18-28;;/h11-14,23-24,29-30H,3-10,15-22H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyRWUHBPMTNPADLN-UHFFFAOYSA-L
MW704.47 g/mol
LogP-2.78
Rot. Bonds10

About 1-[4-[2-hydroxy-3-(1-methylazepan-1-ium-1-yl)propoxy]phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol diiodide

1-[4-[2-hydroxy-3-(1-methylazepan-1-ium-1-yl)propoxy]phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol diiodide (PubChem CID 137321548) has the molecular formula C26H46I2N2O4 and a molecular weight of 704.47 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-(1-methylazepan-1-ium-1-yl)propoxy]phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol diiodide.

Molecular Properties

Compound Name1-[4-[2-hydroxy-3-(1-methylazepan-1-ium-1-yl)propoxy]phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol diiodide
PubChem CID137321548
Molecular FormulaC26H46I2N2O4
Molecular Weight704.47 g/mol
Exact Mass704.15
IUPAC Name1-[4-[2-hydroxy-3-(1-methylazepan-1-ium-1-yl)propoxy]phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol diiodide
SMILESC[N+]1(CC(O)COc2ccc(OCC(O)C[N+]3(C)CCCCCC3)cc2)CCCCCC1.[I-].[I-]
InChIInChI=1S/C26H46N2O4.2HI/c1-27(15-7-3-4-8-16-27)19-23(29)21-31-25-11-13-26(14-12-25)32-22-24(30)20-28(2)17-9-5-6-10-18-28;;/h11-14,23-24,29-30H,3-10,15-22H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyRWUHBPMTNPADLN-UHFFFAOYSA-L
XLogP-2.78
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.47
LogP ≤ 5-2.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(2R)-1-[4-(1-adamantyl)phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol
CID 27452544
(2S)-1-(4-bromophenoxy)-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol
CID 7165667
1-(4-bromophenoxy)-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol
CID 16807123
1-(4-methylmorpholin-4-ium-4-yl)-3-phenoxypropan-2-ol
CID 23937938
(2S)-1-(1-methylpyrrolidin-1-ium-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol
CID 100798282
1-(1-butylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 23966850
(2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 51859235
(2S)-1-[4-(1-adamantyl)phenoxy]-3-[(2S,6S)-2,4,6-trimethylmorpholin-4-ium-4-yl]propan-2-ol
CID 51696307
(2R)-1-(cyclopentylamino)-3-[4-[(2R)-3-(cyclopentylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 7454139
1-(2-fluorophenoxy)-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol
CID 4601663
1-(1-benzylpiperidin-1-ium-1-yl)-3-[3-[3-(1-benzylpiperidin-1-ium-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 3064785
1-[2-hydroxy-3-(1-methylpiperidin-1-ium-1-yl)propoxy]-N-methylpyridin-1-ium-3-carboximidoyl chloride
CID 87474656

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-(1-methylazepan-1-ium-1-yl)propoxy]phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol diiodide?
The IUPAC name of 1-[4-[2-hydroxy-3-(1-methylazepan-1-ium-1-yl)propoxy]phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol diiodide (CID 137321548) is 1-[4-[2-hydroxy-3-(1-methylazepan-1-ium-1-yl)propoxy]phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol diiodide.
What is the SMILES notation for 1-[4-[2-hydroxy-3-(1-methylazepan-1-ium-1-yl)propoxy]phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol diiodide?
The canonical SMILES for 1-[4-[2-hydroxy-3-(1-methylazepan-1-ium-1-yl)propoxy]phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol diiodide is C[N+]1(CC(O)COc2ccc(OCC(O)C[N+]3(C)CCCCCC3)cc2)CCCCCC1.[I-].[I-].
What is the InChIKey of 1-[4-[2-hydroxy-3-(1-methylazepan-1-ium-1-yl)propoxy]phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol diiodide?
The InChIKey is RWUHBPMTNPADLN-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H46N2O4.2HI/c1-27(15-7-3-4-8-16-27)19-23(29)21-31-25-11-13-26(14-12-25)32-22-24(30)20-28(2)17-9-5-6-10-18-28;;/h11-14,23-24,29-30H,3-10,15-22H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-[4-[2-hydroxy-3-(1-methylazepan-1-ium-1-yl)propoxy]phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol diiodide?
1-[4-[2-hydroxy-3-(1-methylazepan-1-ium-1-yl)propoxy]phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol diiodide has a molecular weight of 704.47 g/mol, XLogP of -2.78, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-3-(1-methylazepan-1-ium-1-yl)propoxy]phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol diiodide is sourced from PubChem (CID 137321548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).