(2,3-didodecylphenyl)-(4-methylphenyl)iodanium

C37H60I+ — CID 21465847

IUPAC(2,3-didodecylphenyl)-(4-methylphenyl)iodanium
SMILESCCCCCCCCCCCCc1cccc([I+]c2ccc(C)cc2)c1CCCCCCCCCCCC
InChIInChI=1S/C37H60I/c1-4-6-8-10-12-14-16-18-20-22-25-34-26-24-28-37(38-35-31-29-33(3)30-32-35)36(34)27-23-21-19-17-15-13-11-9-7-5-2/h24,26,28-32H,4-23,25,27H2,1-3H3/q+1
InChIKeyJHCKOOOMJSJBPQ-UHFFFAOYSA-N
MW631.79 g/mol
LogP9.05
Rot. Bonds24

About (2,3-didodecylphenyl)-(4-methylphenyl)iodanium

(2,3-didodecylphenyl)-(4-methylphenyl)iodanium (PubChem CID 21465847) has the molecular formula C37H60I+ and a molecular weight of 631.79 g/mol. Its IUPAC name is (2,3-didodecylphenyl)-(4-methylphenyl)iodanium.

Molecular Properties

Compound Name(2,3-didodecylphenyl)-(4-methylphenyl)iodanium
PubChem CID21465847
Molecular FormulaC37H60I+
Molecular Weight631.79 g/mol
Exact Mass631.37
IUPAC Name(2,3-didodecylphenyl)-(4-methylphenyl)iodanium
SMILESCCCCCCCCCCCCc1cccc([I+]c2ccc(C)cc2)c1CCCCCCCCCCCC
InChIInChI=1S/C37H60I/c1-4-6-8-10-12-14-16-18-20-22-25-34-26-24-28-37(38-35-31-29-33(3)30-32-35)36(34)27-23-21-19-17-15-13-11-9-7-5-2/h24,26,28-32H,4-23,25,27H2,1-3H3/q+1
InChIKeyJHCKOOOMJSJBPQ-UHFFFAOYSA-N
XLogP9.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.79
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

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CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
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CID 71346561
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1-dodecyl-2-pentyl-3-propylbenzene
CID 91255551
1-ethyl-2,3-dihexadecylbenzene
CID 154356590
2-butyl-1-octyl-3-propylbenzene
CID 141216645
1,2-dihexyl-3-methylbenzene
CID 15920121
bis(2-nonadecylphenyl)iodanium
CID 20554900
2-[2,3-di(nonyl)phenyl]oxirane
CID 175147820
2-propyl-1,3-di(tricosyl)benzene
CID 90723374

Frequently Asked Questions

What is the IUPAC name of (2,3-didodecylphenyl)-(4-methylphenyl)iodanium?
The IUPAC name of (2,3-didodecylphenyl)-(4-methylphenyl)iodanium (CID 21465847) is (2,3-didodecylphenyl)-(4-methylphenyl)iodanium.
What is the SMILES notation for (2,3-didodecylphenyl)-(4-methylphenyl)iodanium?
The canonical SMILES for (2,3-didodecylphenyl)-(4-methylphenyl)iodanium is CCCCCCCCCCCCc1cccc([I+]c2ccc(C)cc2)c1CCCCCCCCCCCC.
What is the InChIKey of (2,3-didodecylphenyl)-(4-methylphenyl)iodanium?
The InChIKey is JHCKOOOMJSJBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60I/c1-4-6-8-10-12-14-16-18-20-22-25-34-26-24-28-37(38-35-31-29-33(3)30-32-35)36(34)27-23-21-19-17-15-13-11-9-7-5-2/h24,26,28-32H,4-23,25,27H2,1-3H3/q+1.
What are the key properties of (2,3-didodecylphenyl)-(4-methylphenyl)iodanium?
(2,3-didodecylphenyl)-(4-methylphenyl)iodanium has a molecular weight of 631.79 g/mol, XLogP of 9.05, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-didodecylphenyl)-(4-methylphenyl)iodanium is sourced from PubChem (CID 21465847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).