1-(1-benzylazepan-1-ium-1-yl)-3-(4-chloro-2,6-dimethylphenyl)propan-2-one;yttrium

C24H31ClNOY+ — CID 160826821

IUPAC1-(1-benzylazepan-1-ium-1-yl)-3-(4-chloro-2,6-dimethylphenyl)propan-2-one;yttrium
SMILESCc1cc(Cl)cc(C)c1CC(=O)C[N+]1(Cc2ccccc2)CCCCCC1.[Y]
InChIInChI=1S/C24H31ClNO.Y/c1-19-14-22(25)15-20(2)24(19)16-23(27)18-26(12-8-3-4-9-13-26)17-21-10-6-5-7-11-21;/h5-7,10-11,14-15H,3-4,8-9,12-13,16-18H2,1-2H3;/q+1;
InChIKeyMNAFBKCJFZYGSQ-UHFFFAOYSA-N
MW473.88 g/mol
LogP5.66
Rot. Bonds6

About 1-(1-benzylazepan-1-ium-1-yl)-3-(4-chloro-2,6-dimethylphenyl)propan-2-one;yttrium

1-(1-benzylazepan-1-ium-1-yl)-3-(4-chloro-2,6-dimethylphenyl)propan-2-one;yttrium (PubChem CID 160826821) has the molecular formula C24H31ClNOY+ and a molecular weight of 473.88 g/mol. Its IUPAC name is 1-(1-benzylazepan-1-ium-1-yl)-3-(4-chloro-2,6-dimethylphenyl)propan-2-one;yttrium.

Molecular Properties

Compound Name1-(1-benzylazepan-1-ium-1-yl)-3-(4-chloro-2,6-dimethylphenyl)propan-2-one;yttrium
PubChem CID160826821
Molecular FormulaC24H31ClNOY+
Molecular Weight473.88 g/mol
Exact Mass473.11
IUPAC Name1-(1-benzylazepan-1-ium-1-yl)-3-(4-chloro-2,6-dimethylphenyl)propan-2-one;yttrium
SMILESCc1cc(Cl)cc(C)c1CC(=O)C[N+]1(Cc2ccccc2)CCCCCC1.[Y]
InChIInChI=1S/C24H31ClNO.Y/c1-19-14-22(25)15-20(2)24(19)16-23(27)18-26(12-8-3-4-9-13-26)17-21-10-6-5-7-11-21;/h5-7,10-11,14-15H,3-4,8-9,12-13,16-18H2,1-2H3;/q+1;
InChIKeyMNAFBKCJFZYGSQ-UHFFFAOYSA-N
XLogP5.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.88
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-hydroxy-2,6-dimethylphenyl)propan-2-one;yttrium
CID 158612693
1-(1-benzylpiperidin-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one;yttrium
CID 159400657
1-(1-benzylazepan-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one bromide
CID 159037785
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylphenyl)acetamide bromide
CID 159015876
2-(1-benzylpyrrolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 155614995
1,1-dibenzylazepan-1-ium
CID 21458884
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 155615086
methyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide
CID 155098868
2-(1-benzylazepan-1-ium-1-yl)-N-(2-cyano-6-methylphenyl)acetamide
CID 168813709
1-benzyl-1-[2-(2-chloro-6-methylphenoxy)ethyl]azocan-1-ium;yttrium
CID 159089849
N-[2-(1-benzylazepan-1-ium-1-yl)ethyl]-2,6-dimethylaniline;2,2,2-trifluoroacetate
CID 155100192
methyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
CID 6444854

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylazepan-1-ium-1-yl)-3-(4-chloro-2,6-dimethylphenyl)propan-2-one;yttrium?
The IUPAC name of 1-(1-benzylazepan-1-ium-1-yl)-3-(4-chloro-2,6-dimethylphenyl)propan-2-one;yttrium (CID 160826821) is 1-(1-benzylazepan-1-ium-1-yl)-3-(4-chloro-2,6-dimethylphenyl)propan-2-one;yttrium.
What is the SMILES notation for 1-(1-benzylazepan-1-ium-1-yl)-3-(4-chloro-2,6-dimethylphenyl)propan-2-one;yttrium?
The canonical SMILES for 1-(1-benzylazepan-1-ium-1-yl)-3-(4-chloro-2,6-dimethylphenyl)propan-2-one;yttrium is Cc1cc(Cl)cc(C)c1CC(=O)C[N+]1(Cc2ccccc2)CCCCCC1.[Y].
What is the InChIKey of 1-(1-benzylazepan-1-ium-1-yl)-3-(4-chloro-2,6-dimethylphenyl)propan-2-one;yttrium?
The InChIKey is MNAFBKCJFZYGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClNO.Y/c1-19-14-22(25)15-20(2)24(19)16-23(27)18-26(12-8-3-4-9-13-26)17-21-10-6-5-7-11-21;/h5-7,10-11,14-15H,3-4,8-9,12-13,16-18H2,1-2H3;/q+1;.
What are the key properties of 1-(1-benzylazepan-1-ium-1-yl)-3-(4-chloro-2,6-dimethylphenyl)propan-2-one;yttrium?
1-(1-benzylazepan-1-ium-1-yl)-3-(4-chloro-2,6-dimethylphenyl)propan-2-one;yttrium has a molecular weight of 473.88 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylazepan-1-ium-1-yl)-3-(4-chloro-2,6-dimethylphenyl)propan-2-one;yttrium is sourced from PubChem (CID 160826821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).