1-(1-ethylazepan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium

C22H32N3OY+ — CID 158253564

IUPAC1-(1-ethylazepan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium
SMILES[C-]#[N+]c1cc(C)c(NC(=O)C2([N+]3(CC)CCCCCC3)CCC2)c(C)c1.[Y]
InChIInChI=1S/C22H31N3O.Y/c1-5-25(13-8-6-7-9-14-25)22(11-10-12-22)21(26)24-20-17(2)15-19(23-4)16-18(20)3;/h15-16H,5-14H2,1-3H3;/p+1
InChIKeyNUOTUEWOVXHDCT-UHFFFAOYSA-O
MW443.42 g/mol
LogP5.12
Rot. Bonds4

About 1-(1-ethylazepan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium

1-(1-ethylazepan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium (PubChem CID 158253564) has the molecular formula C22H32N3OY+ and a molecular weight of 443.42 g/mol. Its IUPAC name is 1-(1-ethylazepan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium.

Molecular Properties

Compound Name1-(1-ethylazepan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium
PubChem CID158253564
Molecular FormulaC22H32N3OY+
Molecular Weight443.42 g/mol
Exact Mass443.16
IUPAC Name1-(1-ethylazepan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium
SMILES[C-]#[N+]c1cc(C)c(NC(=O)C2([N+]3(CC)CCCCCC3)CCC2)c(C)c1.[Y]
InChIInChI=1S/C22H31N3O.Y/c1-5-25(13-8-6-7-9-14-25)22(11-10-12-22)21(26)24-20-17(2)15-19(23-4)16-18(20)3;/h15-16H,5-14H2,1-3H3;/p+1
InChIKeyNUOTUEWOVXHDCT-UHFFFAOYSA-O
XLogP5.12
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.42
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)cyclopropane-1-carboxamide
CID 159733317
methyl 2-[[1-(1-ethylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-isocyano-3-methylbenzoate
CID 157152484
1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium
CID 158491932
1-(1-ethylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide
CID 159612889
1-(1-ethylazepan-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide
CID 160848987
1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)cyclopropane-1-carboxamide;yttrium
CID 162140347
methyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate
CID 157440074
ethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate
CID 158469422
tributyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]phosphanium;yttrium
CID 159263942
ethyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-fluoro-3-methylbenzoate
CID 159875413
ethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-dimethylphosphanium;yttrium
CID 159923373
2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)butanamide;yttrium
CID 161223193

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylazepan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium?
The IUPAC name of 1-(1-ethylazepan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium (CID 158253564) is 1-(1-ethylazepan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium.
What is the SMILES notation for 1-(1-ethylazepan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium?
The canonical SMILES for 1-(1-ethylazepan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium is [C-]#[N+]c1cc(C)c(NC(=O)C2([N+]3(CC)CCCCCC3)CCC2)c(C)c1.[Y].
What is the InChIKey of 1-(1-ethylazepan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium?
The InChIKey is NUOTUEWOVXHDCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H31N3O.Y/c1-5-25(13-8-6-7-9-14-25)22(11-10-12-22)21(26)24-20-17(2)15-19(23-4)16-18(20)3;/h15-16H,5-14H2,1-3H3;/p+1.
What are the key properties of 1-(1-ethylazepan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium?
1-(1-ethylazepan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium has a molecular weight of 443.42 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylazepan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium is sourced from PubChem (CID 158253564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).