(5-phenylazocan-1-ium-5-yl) 2-iodopropanoate

C16H23INO2+ — CID 162508245

IUPAC(5-phenylazocan-1-ium-5-yl) 2-iodopropanoate
SMILESCC(I)C(=O)OC1(c2ccccc2)CCC[NH2+]CCC1
InChIInChI=1S/C16H22INO2/c1-13(17)15(19)20-16(14-7-3-2-4-8-14)9-5-11-18-12-6-10-16/h2-4,7-8,13,18H,5-6,9-12H2,1H3/p+1
InChIKeyBCLKNNGVSORXKK-UHFFFAOYSA-O
MW388.27 g/mol
LogP2.39
Rot. Bonds3

About (5-phenylazocan-1-ium-5-yl) 2-iodopropanoate

(5-phenylazocan-1-ium-5-yl) 2-iodopropanoate (PubChem CID 162508245) has the molecular formula C16H23INO2+ and a molecular weight of 388.27 g/mol. Its IUPAC name is (5-phenylazocan-1-ium-5-yl) 2-iodopropanoate.

Molecular Properties

Compound Name(5-phenylazocan-1-ium-5-yl) 2-iodopropanoate
PubChem CID162508245
Molecular FormulaC16H23INO2+
Molecular Weight388.27 g/mol
Exact Mass388.08
IUPAC Name(5-phenylazocan-1-ium-5-yl) 2-iodopropanoate
SMILESCC(I)C(=O)OC1(c2ccccc2)CCC[NH2+]CCC1
InChIInChI=1S/C16H22INO2/c1-13(17)15(19)20-16(14-7-3-2-4-8-14)9-5-11-18-12-6-10-16/h2-4,7-8,13,18H,5-6,9-12H2,1H3/p+1
InChIKeyBCLKNNGVSORXKK-UHFFFAOYSA-O
XLogP2.39
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-fluorophenyl)piperidin-1-ium-4-yl] 2-iodopropanoate
CID 162509328
(3-phenylpiperidin-1-ium-3-yl) 2,2-dibromoacetate
CID 162509342
(4-phenylpiperidin-4-yl) 2-chloropropanoate
CID 167314944
[4-[1-(2-bromopropanoyloxy)cyclopentyl]phenyl]-diphenylsulfanium
CID 156683837
(1-phenylcyclopropyl) acetate
CID 121216912
(4-phenylpiperidin-4-yl) 3-(2-iodopropanoyloxy)adamantane-1-carboxylate
CID 162508248
[4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylpropanoate
CID 168757993
(4-phenylpiperidin-1-ium-4-yl) 4,4-difluorocyclohexane-1-carboxylate
CID 167315858
[4-(4-chlorophenyl)piperidin-1-ium-4-yl] 2-sulfanylpropanoate
CID 168757963
(4-phenylpiperidin-4-yl) 2-phenoxypropanoate
CID 167315051
1-(1-phenylcyclopentyl)oxycarbonylcyclopentane-1-carboxylic acid
CID 170443105
(4-phenylpiperidin-4-yl) 2,3-dichloropropanoate
CID 167315272

Frequently Asked Questions

What is the IUPAC name of (5-phenylazocan-1-ium-5-yl) 2-iodopropanoate?
The IUPAC name of (5-phenylazocan-1-ium-5-yl) 2-iodopropanoate (CID 162508245) is (5-phenylazocan-1-ium-5-yl) 2-iodopropanoate.
What is the SMILES notation for (5-phenylazocan-1-ium-5-yl) 2-iodopropanoate?
The canonical SMILES for (5-phenylazocan-1-ium-5-yl) 2-iodopropanoate is CC(I)C(=O)OC1(c2ccccc2)CCC[NH2+]CCC1.
What is the InChIKey of (5-phenylazocan-1-ium-5-yl) 2-iodopropanoate?
The InChIKey is BCLKNNGVSORXKK-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22INO2/c1-13(17)15(19)20-16(14-7-3-2-4-8-14)9-5-11-18-12-6-10-16/h2-4,7-8,13,18H,5-6,9-12H2,1H3/p+1.
What are the key properties of (5-phenylazocan-1-ium-5-yl) 2-iodopropanoate?
(5-phenylazocan-1-ium-5-yl) 2-iodopropanoate has a molecular weight of 388.27 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenylazocan-1-ium-5-yl) 2-iodopropanoate is sourced from PubChem (CID 162508245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).