3-iodobenzoate;3-phenylpropylazanium

C16H18INO2 — CID 139060545

IUPAC3-iodobenzoate;3-phenylpropylazanium
SMILESO=C([O-])c1cccc(I)c1.[NH3+]CCCc1ccccc1
InChIInChI=1S/C9H13N.C7H5IO2/c10-8-4-7-9-5-2-1-3-6-9;8-6-3-1-2-5(4-6)7(9)10/h1-3,5-6H,4,7-8,10H2;1-4H,(H,9,10)
InChIKeyGERVAGLQRLVAAE-UHFFFAOYSA-N
MW383.23 g/mol
LogP1.52
Rot. Bonds4

About 3-iodobenzoate;3-phenylpropylazanium

3-iodobenzoate;3-phenylpropylazanium (PubChem CID 139060545) has the molecular formula C16H18INO2 and a molecular weight of 383.23 g/mol. Its IUPAC name is 3-iodobenzoate;3-phenylpropylazanium.

Molecular Properties

Compound Name3-iodobenzoate;3-phenylpropylazanium
PubChem CID139060545
Molecular FormulaC16H18INO2
Molecular Weight383.23 g/mol
Exact Mass383.04
IUPAC Name3-iodobenzoate;3-phenylpropylazanium
SMILESO=C([O-])c1cccc(I)c1.[NH3+]CCCc1ccccc1
InChIInChI=1S/C9H13N.C7H5IO2/c10-8-4-7-9-5-2-1-3-6-9;8-6-3-1-2-5(4-6)7(9)10/h1-3,5-6H,4,7-8,10H2;1-4H,(H,9,10)
InChIKeyGERVAGLQRLVAAE-UHFFFAOYSA-N
XLogP1.52
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropylazanium acetate
CID 67633985
3-iodobenzoate;3-iodobenzoic acid;pyridin-4-ylmethylazanium
CID 139194789
1-(3-iodophenyl)-2-phenylethanone
CID 24723883
lithium 3-butylbenzoate
CID 101299949
3-octylbenzoate
CID 140615261
15-(3-iodophenyl)pentadecanoic acid
CID 14771645
sodium 3-pentylbenzoate
CID 169082106
3-iodo-N-[(2R)-1-oxo-5-phenylpentan-2-yl]benzamide
CID 173354070
3-(3-iodophenyl)-2-oxopropanoic acid
CID 127018945
N-(3-aminopropyl)-N-benzyl-3-iodobenzamide
CID 107365856
N-(2-aminoethyl)-N-benzyl-3-iodobenzamide
CID 104859550
bis(benzene-1,3-dicarboxylate);ruthenium(4+)
CID 88500443

Frequently Asked Questions

What is the IUPAC name of 3-iodobenzoate;3-phenylpropylazanium?
The IUPAC name of 3-iodobenzoate;3-phenylpropylazanium (CID 139060545) is 3-iodobenzoate;3-phenylpropylazanium.
What is the SMILES notation for 3-iodobenzoate;3-phenylpropylazanium?
The canonical SMILES for 3-iodobenzoate;3-phenylpropylazanium is O=C([O-])c1cccc(I)c1.[NH3+]CCCc1ccccc1.
What is the InChIKey of 3-iodobenzoate;3-phenylpropylazanium?
The InChIKey is GERVAGLQRLVAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.C7H5IO2/c10-8-4-7-9-5-2-1-3-6-9;8-6-3-1-2-5(4-6)7(9)10/h1-3,5-6H,4,7-8,10H2;1-4H,(H,9,10).
What are the key properties of 3-iodobenzoate;3-phenylpropylazanium?
3-iodobenzoate;3-phenylpropylazanium has a molecular weight of 383.23 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodobenzoate;3-phenylpropylazanium is sourced from PubChem (CID 139060545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).