trimethyl-[4-(tetradecanoylamino)phenyl]azanium iodide

C23H41IN2O — CID 71524043

IUPACtrimethyl-[4-(tetradecanoylamino)phenyl]azanium iodide
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc([N+](C)(C)C)cc1.[I-]
InChIInChI=1S/C23H40N2O.HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-23(26)24-21-17-19-22(20-18-21)25(2,3)4;/h17-20H,5-16H2,1-4H3;1H
InChIKeyRJWUYGDUQHINNP-UHFFFAOYSA-N
MW488.50 g/mol
LogP3.53
Rot. Bonds14

About trimethyl-[4-(tetradecanoylamino)phenyl]azanium iodide

trimethyl-[4-(tetradecanoylamino)phenyl]azanium iodide (PubChem CID 71524043) has the molecular formula C23H41IN2O and a molecular weight of 488.50 g/mol. Its IUPAC name is trimethyl-[4-(tetradecanoylamino)phenyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[4-(tetradecanoylamino)phenyl]azanium iodide
PubChem CID71524043
Molecular FormulaC23H41IN2O
Molecular Weight488.50 g/mol
Exact Mass488.23
IUPAC Nametrimethyl-[4-(tetradecanoylamino)phenyl]azanium iodide
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc([N+](C)(C)C)cc1.[I-]
InChIInChI=1S/C23H40N2O.HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-23(26)24-21-17-19-22(20-18-21)25(2,3)4;/h17-20H,5-16H2,1-4H3;1H
InChIKeyRJWUYGDUQHINNP-UHFFFAOYSA-N
XLogP3.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(tetradecanoylamino)phenyl]azanium iodide?
The IUPAC name of trimethyl-[4-(tetradecanoylamino)phenyl]azanium iodide (CID 71524043) is trimethyl-[4-(tetradecanoylamino)phenyl]azanium iodide.
What is the SMILES notation for trimethyl-[4-(tetradecanoylamino)phenyl]azanium iodide?
The canonical SMILES for trimethyl-[4-(tetradecanoylamino)phenyl]azanium iodide is CCCCCCCCCCCCCC(=O)Nc1ccc([N+](C)(C)C)cc1.[I-].
What is the InChIKey of trimethyl-[4-(tetradecanoylamino)phenyl]azanium iodide?
The InChIKey is RJWUYGDUQHINNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O.HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-23(26)24-21-17-19-22(20-18-21)25(2,3)4;/h17-20H,5-16H2,1-4H3;1H.
What are the key properties of trimethyl-[4-(tetradecanoylamino)phenyl]azanium iodide?
trimethyl-[4-(tetradecanoylamino)phenyl]azanium iodide has a molecular weight of 488.50 g/mol, XLogP of 3.53, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-(tetradecanoylamino)phenyl]azanium iodide is sourced from PubChem (CID 71524043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).