(4-butoxy-2-methylphenyl)-(4-dodecoxyphenyl)iodanium

C29H44IO2+ — CID 89019651

IUPAC(4-butoxy-2-methylphenyl)-(4-dodecoxyphenyl)iodanium
SMILESCCCCCCCCCCCCOc1ccc([I+]c2ccc(OCCCC)cc2C)cc1
InChIInChI=1S/C29H44IO2/c1-4-6-8-9-10-11-12-13-14-15-23-31-27-18-16-26(17-19-27)30-29-21-20-28(24-25(29)3)32-22-7-5-2/h16-21,24H,4-15,22-23H2,1-3H3/q+1
InChIKeyLAZCLYKYVOVWHU-UHFFFAOYSA-N
MW551.57 g/mol
LogP5.60
Rot. Bonds18

About (4-butoxy-2-methylphenyl)-(4-dodecoxyphenyl)iodanium

(4-butoxy-2-methylphenyl)-(4-dodecoxyphenyl)iodanium (PubChem CID 89019651) has the molecular formula C29H44IO2+ and a molecular weight of 551.57 g/mol. Its IUPAC name is (4-butoxy-2-methylphenyl)-(4-dodecoxyphenyl)iodanium.

Molecular Properties

Compound Name(4-butoxy-2-methylphenyl)-(4-dodecoxyphenyl)iodanium
PubChem CID89019651
Molecular FormulaC29H44IO2+
Molecular Weight551.57 g/mol
Exact Mass551.24
IUPAC Name(4-butoxy-2-methylphenyl)-(4-dodecoxyphenyl)iodanium
SMILESCCCCCCCCCCCCOc1ccc([I+]c2ccc(OCCCC)cc2C)cc1
InChIInChI=1S/C29H44IO2/c1-4-6-8-9-10-11-12-13-14-15-23-31-27-18-16-26(17-19-27)30-29-21-20-28(24-25(29)3)32-22-7-5-2/h16-21,24H,4-15,22-23H2,1-3H3/q+1
InChIKeyLAZCLYKYVOVWHU-UHFFFAOYSA-N
XLogP5.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.57
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-decoxyphenyl)-(4-methoxy-2,6-dimethylphenyl)iodanium
CID 87172585
(2,4-diethoxyphenyl)-(4-hexoxyphenyl)iodanium tetrafluoroborate
CID 87144869
(4-pentoxyphenyl)-(2,4,6-trimethylphenyl)iodanium
CID 89019643
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2-methyl-4-nonoxyaniline
CID 43128997
1,4-dipentoxybenzene
CID 18314717
(4-octadecoxyphenyl)-phenyliodanium hexafluorophosphate
CID 22342087
2-fluoro-4-hexoxy-1-methylbenzene
CID 58718900
4-[2-(2-hexoxyethoxy)ethoxy]-1,2-dimethylbenzene
CID 129113813
2-ethyl-4-hexoxy-1-methylbenzene
CID 143189460
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-2-methylphenyl)-(4-dodecoxyphenyl)iodanium?
The IUPAC name of (4-butoxy-2-methylphenyl)-(4-dodecoxyphenyl)iodanium (CID 89019651) is (4-butoxy-2-methylphenyl)-(4-dodecoxyphenyl)iodanium.
What is the SMILES notation for (4-butoxy-2-methylphenyl)-(4-dodecoxyphenyl)iodanium?
The canonical SMILES for (4-butoxy-2-methylphenyl)-(4-dodecoxyphenyl)iodanium is CCCCCCCCCCCCOc1ccc([I+]c2ccc(OCCCC)cc2C)cc1.
What is the InChIKey of (4-butoxy-2-methylphenyl)-(4-dodecoxyphenyl)iodanium?
The InChIKey is LAZCLYKYVOVWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44IO2/c1-4-6-8-9-10-11-12-13-14-15-23-31-27-18-16-26(17-19-27)30-29-21-20-28(24-25(29)3)32-22-7-5-2/h16-21,24H,4-15,22-23H2,1-3H3/q+1.
What are the key properties of (4-butoxy-2-methylphenyl)-(4-dodecoxyphenyl)iodanium?
(4-butoxy-2-methylphenyl)-(4-dodecoxyphenyl)iodanium has a molecular weight of 551.57 g/mol, XLogP of 5.60, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-2-methylphenyl)-(4-dodecoxyphenyl)iodanium is sourced from PubChem (CID 89019651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).