phenyl-[4-(tetradecyliodanuidylmethylamino)phenyl]methanone

C28H41INO- — CID 150995370

IUPACphenyl-[4-(tetradecyliodanuidylmethylamino)phenyl]methanone
SMILESCCCCCCCCCCCCCC[I-]CNc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C28H41INO/c1-2-3-4-5-6-7-8-9-10-11-12-16-23-29-24-30-27-21-19-26(20-22-27)28(31)25-17-14-13-15-18-25/h13-15,17-22,30H,2-12,16,23-24H2,1H3/q-1
InChIKeyAQDUHNSWZANIRT-UHFFFAOYSA-N
MW534.55 g/mol
LogP5.08
Rot. Bonds18

About phenyl-[4-(tetradecyliodanuidylmethylamino)phenyl]methanone

phenyl-[4-(tetradecyliodanuidylmethylamino)phenyl]methanone (PubChem CID 150995370) has the molecular formula C28H41INO- and a molecular weight of 534.55 g/mol. Its IUPAC name is phenyl-[4-(tetradecyliodanuidylmethylamino)phenyl]methanone.

Molecular Properties

Compound Namephenyl-[4-(tetradecyliodanuidylmethylamino)phenyl]methanone
PubChem CID150995370
Molecular FormulaC28H41INO-
Molecular Weight534.55 g/mol
Exact Mass534.22
IUPAC Namephenyl-[4-(tetradecyliodanuidylmethylamino)phenyl]methanone
SMILESCCCCCCCCCCCCCC[I-]CNc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C28H41INO/c1-2-3-4-5-6-7-8-9-10-11-12-16-23-29-24-30-27-21-19-26(20-22-27)28(31)25-17-14-13-15-18-25/h13-15,17-22,30H,2-12,16,23-24H2,1H3/q-1
InChIKeyAQDUHNSWZANIRT-UHFFFAOYSA-N
XLogP5.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.55
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl-[4-(tetradecyliodanuidylmethylamino)phenyl]methanone?
The IUPAC name of phenyl-[4-(tetradecyliodanuidylmethylamino)phenyl]methanone (CID 150995370) is phenyl-[4-(tetradecyliodanuidylmethylamino)phenyl]methanone.
What is the SMILES notation for phenyl-[4-(tetradecyliodanuidylmethylamino)phenyl]methanone?
The canonical SMILES for phenyl-[4-(tetradecyliodanuidylmethylamino)phenyl]methanone is CCCCCCCCCCCCCC[I-]CNc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of phenyl-[4-(tetradecyliodanuidylmethylamino)phenyl]methanone?
The InChIKey is AQDUHNSWZANIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41INO/c1-2-3-4-5-6-7-8-9-10-11-12-16-23-29-24-30-27-21-19-26(20-22-27)28(31)25-17-14-13-15-18-25/h13-15,17-22,30H,2-12,16,23-24H2,1H3/q-1.
What are the key properties of phenyl-[4-(tetradecyliodanuidylmethylamino)phenyl]methanone?
phenyl-[4-(tetradecyliodanuidylmethylamino)phenyl]methanone has a molecular weight of 534.55 g/mol, XLogP of 5.08, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-(tetradecyliodanuidylmethylamino)phenyl]methanone is sourced from PubChem (CID 150995370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).