trimethyl-[4-(4-octylphenyl)cyclohexyl]azanium iodide

C23H40IN — CID 56839813

IUPACtrimethyl-[4-(4-octylphenyl)cyclohexyl]azanium iodide
SMILESCCCCCCCCc1ccc(C2CCC([N+](C)(C)C)CC2)cc1.[I-]
InChIInChI=1S/C23H40N.HI/c1-5-6-7-8-9-10-11-20-12-14-21(15-13-20)22-16-18-23(19-17-22)24(2,3)4;/h12-15,22-23H,5-11,16-19H2,1-4H3;1H/q+1;/p-1
InChIKeyALQZOVPKQMKKHG-UHFFFAOYSA-M
MW457.48 g/mol
LogP3.33
Rot. Bonds9

About trimethyl-[4-(4-octylphenyl)cyclohexyl]azanium iodide

trimethyl-[4-(4-octylphenyl)cyclohexyl]azanium iodide (PubChem CID 56839813) has the molecular formula C23H40IN and a molecular weight of 457.48 g/mol. Its IUPAC name is trimethyl-[4-(4-octylphenyl)cyclohexyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[4-(4-octylphenyl)cyclohexyl]azanium iodide
PubChem CID56839813
Molecular FormulaC23H40IN
Molecular Weight457.48 g/mol
Exact Mass457.22
IUPAC Nametrimethyl-[4-(4-octylphenyl)cyclohexyl]azanium iodide
SMILESCCCCCCCCc1ccc(C2CCC([N+](C)(C)C)CC2)cc1.[I-]
InChIInChI=1S/C23H40N.HI/c1-5-6-7-8-9-10-11-20-12-14-21(15-13-20)22-16-18-23(19-17-22)24(2,3)4;/h12-15,22-23H,5-11,16-19H2,1-4H3;1H/q+1;/p-1
InChIKeyALQZOVPKQMKKHG-UHFFFAOYSA-M
XLogP3.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.33
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-(4-octylphenyl)cyclohexyl]azanium iodide?
The IUPAC name of trimethyl-[4-(4-octylphenyl)cyclohexyl]azanium iodide (CID 56839813) is trimethyl-[4-(4-octylphenyl)cyclohexyl]azanium iodide.
What is the SMILES notation for trimethyl-[4-(4-octylphenyl)cyclohexyl]azanium iodide?
The canonical SMILES for trimethyl-[4-(4-octylphenyl)cyclohexyl]azanium iodide is CCCCCCCCc1ccc(C2CCC([N+](C)(C)C)CC2)cc1.[I-].
What is the InChIKey of trimethyl-[4-(4-octylphenyl)cyclohexyl]azanium iodide?
The InChIKey is ALQZOVPKQMKKHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H40N.HI/c1-5-6-7-8-9-10-11-20-12-14-21(15-13-20)22-16-18-23(19-17-22)24(2,3)4;/h12-15,22-23H,5-11,16-19H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[4-(4-octylphenyl)cyclohexyl]azanium iodide?
trimethyl-[4-(4-octylphenyl)cyclohexyl]azanium iodide has a molecular weight of 457.48 g/mol, XLogP of 3.33, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-(4-octylphenyl)cyclohexyl]azanium iodide is sourced from PubChem (CID 56839813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).