3-phenylpropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate iodide

C16H24INO2 — CID 12004630

IUPAC3-phenylpropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate iodide
SMILESC[N+]1(CC(=O)OCCCc2ccccc2)CCCC1.[I-]
InChIInChI=1S/C16H24NO2.HI/c1-17(11-5-6-12-17)14-16(18)19-13-7-10-15-8-3-2-4-9-15;/h2-4,8-9H,5-7,10-14H2,1H3;1H/q+1;/p-1
InChIKeyIYIKFDJFPVYVHN-UHFFFAOYSA-M
MW389.28 g/mol
LogP-0.59
Rot. Bonds6

About 3-phenylpropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate iodide

3-phenylpropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate iodide (PubChem CID 12004630) has the molecular formula C16H24INO2 and a molecular weight of 389.28 g/mol. Its IUPAC name is 3-phenylpropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate iodide.

Molecular Properties

Compound Name3-phenylpropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate iodide
PubChem CID12004630
Molecular FormulaC16H24INO2
Molecular Weight389.28 g/mol
Exact Mass389.09
IUPAC Name3-phenylpropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate iodide
SMILESC[N+]1(CC(=O)OCCCc2ccccc2)CCCC1.[I-]
InChIInChI=1S/C16H24NO2.HI/c1-17(11-5-6-12-17)14-16(18)19-13-7-10-15-8-3-2-4-9-15;/h2-4,8-9H,5-7,10-14H2,1H3;1H/q+1;/p-1
InChIKeyIYIKFDJFPVYVHN-UHFFFAOYSA-M
XLogP-0.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-phenylpropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate iodide?
The IUPAC name of 3-phenylpropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate iodide (CID 12004630) is 3-phenylpropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate iodide.
What is the SMILES notation for 3-phenylpropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate iodide?
The canonical SMILES for 3-phenylpropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate iodide is C[N+]1(CC(=O)OCCCc2ccccc2)CCCC1.[I-].
What is the InChIKey of 3-phenylpropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate iodide?
The InChIKey is IYIKFDJFPVYVHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H24NO2.HI/c1-17(11-5-6-12-17)14-16(18)19-13-7-10-15-8-3-2-4-9-15;/h2-4,8-9H,5-7,10-14H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-phenylpropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate iodide?
3-phenylpropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate iodide has a molecular weight of 389.28 g/mol, XLogP of -0.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate iodide is sourced from PubChem (CID 12004630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).