2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]phenyl]ethyl]phenyl]ethanone iodide

C30H42IN2O2+ — CID 54604343

IUPAC2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]phenyl]ethyl]phenyl]ethanone iodide
SMILESC[N+]1(CC(=O)c2ccc(CCc3ccc(C(=O)C[N+]4(C)CCCCC4)cc3)cc2)CCCCC1.[I-]
InChIInChI=1S/C30H42N2O2.HI/c1-31(19-5-3-6-20-31)23-29(33)27-15-11-25(12-16-27)9-10-26-13-17-28(18-14-26)30(34)24-32(2)21-7-4-8-22-32;/h11-18H,3-10,19-24H2,1-2H3;1H/q+2;/p-1
InChIKeyFKHMZXBOYAJPEO-UHFFFAOYSA-M
MW589.58 g/mol
LogP2.10
Rot. Bonds9

About 2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]phenyl]ethyl]phenyl]ethanone iodide

2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]phenyl]ethyl]phenyl]ethanone iodide (PubChem CID 54604343) has the molecular formula C30H42IN2O2+ and a molecular weight of 589.58 g/mol. Its IUPAC name is 2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]phenyl]ethyl]phenyl]ethanone iodide.

Molecular Properties

Compound Name2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]phenyl]ethyl]phenyl]ethanone iodide
PubChem CID54604343
Molecular FormulaC30H42IN2O2+
Molecular Weight589.58 g/mol
Exact Mass589.23
IUPAC Name2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]phenyl]ethyl]phenyl]ethanone iodide
SMILESC[N+]1(CC(=O)c2ccc(CCc3ccc(C(=O)C[N+]4(C)CCCCC4)cc3)cc2)CCCCC1.[I-]
InChIInChI=1S/C30H42N2O2.HI/c1-31(19-5-3-6-20-31)23-29(33)27-15-11-25(12-16-27)9-10-26-13-17-28(18-14-26)30(34)24-32(2)21-7-4-8-22-32;/h11-18H,3-10,19-24H2,1-2H3;1H/q+2;/p-1
InChIKeyFKHMZXBOYAJPEO-UHFFFAOYSA-M
XLogP2.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.58
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethoxyphenyl)-2-(4-methylmorpholin-4-ium-4-yl)ethanone
CID 3102086
1-[4-(2-phenylethyl)phenyl]-2-piperidin-1-ylethanone
CID 54451511
1-methyl-1-(2-phenylprop-2-enyl)piperidin-1-ium bromide
CID 157213968
1-[4-[3-(4-propanoylphenyl)propyl]phenyl]propan-1-one
CID 134887749
3-piperidin-1-yl-1-(4-propylphenyl)propan-1-one
CID 94273024
1-(4-propylphenyl)-2-pyrrolidin-1-ylethanone
CID 43219358
4-[2-(4-carbamoylphenyl)ethyl]benzamide
CID 14507735
1-(4-ethylphenyl)-2-methyl-3-(1-oxidopiperidin-1-ium-1-yl)propan-1-one
CID 175675260
formaldehyde;1-(4-propylphenyl)butan-1-one
CID 143969560
2-(4-butylphenyl)-1-[4-[2-(4-butylphenyl)acetyl]phenyl]ethanone
CID 58311916
1-[4-(4-propylphenyl)phenyl]propan-1-one
CID 63424296
1-(4-butylphenyl)-2-hydroxyethanone
CID 95436919

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]phenyl]ethyl]phenyl]ethanone iodide?
The IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]phenyl]ethyl]phenyl]ethanone iodide (CID 54604343) is 2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]phenyl]ethyl]phenyl]ethanone iodide.
What is the SMILES notation for 2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]phenyl]ethyl]phenyl]ethanone iodide?
The canonical SMILES for 2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]phenyl]ethyl]phenyl]ethanone iodide is C[N+]1(CC(=O)c2ccc(CCc3ccc(C(=O)C[N+]4(C)CCCCC4)cc3)cc2)CCCCC1.[I-].
What is the InChIKey of 2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]phenyl]ethyl]phenyl]ethanone iodide?
The InChIKey is FKHMZXBOYAJPEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H42N2O2.HI/c1-31(19-5-3-6-20-31)23-29(33)27-15-11-25(12-16-27)9-10-26-13-17-28(18-14-26)30(34)24-32(2)21-7-4-8-22-32;/h11-18H,3-10,19-24H2,1-2H3;1H/q+2;/p-1.
What are the key properties of 2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]phenyl]ethyl]phenyl]ethanone iodide?
2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]phenyl]ethyl]phenyl]ethanone iodide has a molecular weight of 589.58 g/mol, XLogP of 2.10, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]phenyl]ethyl]phenyl]ethanone iodide is sourced from PubChem (CID 54604343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).