1-methyl-4-phenyl-1-propan-2-ylpiperidin-1-ium-4-carbaldehyde iodide

C16H24INO — CID 3024944

IUPAC1-methyl-4-phenyl-1-propan-2-ylpiperidin-1-ium-4-carbaldehyde iodide
SMILESCC(C)[N+]1(C)CCC(C=O)(c2ccccc2)CC1.[I-]
InChIInChI=1S/C16H24NO.HI/c1-14(2)17(3)11-9-16(13-18,10-12-17)15-7-5-4-6-8-15;/h4-8,13-14H,9-12H2,1-3H3;1H/q+1;/p-1
InChIKeyFIDOKMNXZMBJBY-UHFFFAOYSA-M
MW373.28 g/mol
LogP-0.22
Rot. Bonds3

About 1-methyl-4-phenyl-1-propan-2-ylpiperidin-1-ium-4-carbaldehyde iodide

1-methyl-4-phenyl-1-propan-2-ylpiperidin-1-ium-4-carbaldehyde iodide (PubChem CID 3024944) has the molecular formula C16H24INO and a molecular weight of 373.28 g/mol. Its IUPAC name is 1-methyl-4-phenyl-1-propan-2-ylpiperidin-1-ium-4-carbaldehyde iodide.

Molecular Properties

Compound Name1-methyl-4-phenyl-1-propan-2-ylpiperidin-1-ium-4-carbaldehyde iodide
PubChem CID3024944
Molecular FormulaC16H24INO
Molecular Weight373.28 g/mol
Exact Mass373.09
IUPAC Name1-methyl-4-phenyl-1-propan-2-ylpiperidin-1-ium-4-carbaldehyde iodide
SMILESCC(C)[N+]1(C)CCC(C=O)(c2ccccc2)CC1.[I-]
InChIInChI=1S/C16H24NO.HI/c1-14(2)17(3)11-9-16(13-18,10-12-17)15-7-5-4-6-8-15;/h4-8,13-14H,9-12H2,1-3H3;1H/q+1;/p-1
InChIKeyFIDOKMNXZMBJBY-UHFFFAOYSA-M
XLogP-0.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 1-methyl-4-phenyl-1-propan-2-ylpiperidin-1-ium-4-carbaldehyde iodide?
The IUPAC name of 1-methyl-4-phenyl-1-propan-2-ylpiperidin-1-ium-4-carbaldehyde iodide (CID 3024944) is 1-methyl-4-phenyl-1-propan-2-ylpiperidin-1-ium-4-carbaldehyde iodide.
What is the SMILES notation for 1-methyl-4-phenyl-1-propan-2-ylpiperidin-1-ium-4-carbaldehyde iodide?
The canonical SMILES for 1-methyl-4-phenyl-1-propan-2-ylpiperidin-1-ium-4-carbaldehyde iodide is CC(C)[N+]1(C)CCC(C=O)(c2ccccc2)CC1.[I-].
What is the InChIKey of 1-methyl-4-phenyl-1-propan-2-ylpiperidin-1-ium-4-carbaldehyde iodide?
The InChIKey is FIDOKMNXZMBJBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H24NO.HI/c1-14(2)17(3)11-9-16(13-18,10-12-17)15-7-5-4-6-8-15;/h4-8,13-14H,9-12H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-4-phenyl-1-propan-2-ylpiperidin-1-ium-4-carbaldehyde iodide?
1-methyl-4-phenyl-1-propan-2-ylpiperidin-1-ium-4-carbaldehyde iodide has a molecular weight of 373.28 g/mol, XLogP of -0.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-phenyl-1-propan-2-ylpiperidin-1-ium-4-carbaldehyde iodide is sourced from PubChem (CID 3024944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).