deuterioethane;5,5-dimethyl-3-methylidene-1-prop-1-en-2-ylpyrrolidin-2-one;bis(5,5-dimethyl-3-methylidenepyrrolidin-2-one);2,2,6,6-tetramethylpiperidin-4-one;hydrochloride

C35H61ClN4O4 — CID 160726333

IUPACdeuterioethane;5,5-dimethyl-3-methylidene-1-prop-1-en-2-ylpyrrolidin-2-one;bis(5,5-dimethyl-3-methylidenepyrrolidin-2-one);2,2,6,6-tetramethylpiperidin-4-one;hydrochloride
SMILESC=C1CC(C)(C)N(C(=C)C)C1=O.C=C1CC(C)(C)NC1=O.C=C1CC(C)(C)NC1=O.CC1(C)CC(=O)CC(C)(C)N1.Cl.[2H]CC
InChIInChI=1S/C10H15NO.C9H17NO.2C7H11NO.C2H6.ClH/c1-7(2)11-9(12)8(3)6-10(11,4)5;1-8(2)5-7(11)6-9(3,4)10-8;2*1-5-4-7(2,3)8-6(5)9;1-2;/h1,3,6H2,2,4-5H3;10H,5-6H2,1-4H3;2*1,4H2,2-3H3,(H,8,9);1-2H3;1H/i;;;;1D;
InChIKeyBATCLESDXRNSHD-YGJXFZMTSA-N
MW638.36 g/mol
LogP6.71
Rot. Bonds1

About deuterioethane;5,5-dimethyl-3-methylidene-1-prop-1-en-2-ylpyrrolidin-2-one;bis(5,5-dimethyl-3-methylidenepyrrolidin-2-one);2,2,6,6-tetramethylpiperidin-4-one;hydrochloride

deuterioethane;5,5-dimethyl-3-methylidene-1-prop-1-en-2-ylpyrrolidin-2-one;bis(5,5-dimethyl-3-methylidenepyrrolidin-2-one);2,2,6,6-tetramethylpiperidin-4-one;hydrochloride (PubChem CID 160726333) has the molecular formula C35H61ClN4O4 and a molecular weight of 638.36 g/mol. Its IUPAC name is deuterioethane;5,5-dimethyl-3-methylidene-1-prop-1-en-2-ylpyrrolidin-2-one;bis(5,5-dimethyl-3-methylidenepyrrolidin-2-one);2,2,6,6-tetramethylpiperidin-4-one;hydrochloride.

Molecular Properties

Compound Namedeuterioethane;5,5-dimethyl-3-methylidene-1-prop-1-en-2-ylpyrrolidin-2-one;bis(5,5-dimethyl-3-methylidenepyrrolidin-2-one);2,2,6,6-tetramethylpiperidin-4-one;hydrochloride
PubChem CID160726333
Molecular FormulaC35H61ClN4O4
Molecular Weight638.36 g/mol
Exact Mass637.44
IUPAC Namedeuterioethane;5,5-dimethyl-3-methylidene-1-prop-1-en-2-ylpyrrolidin-2-one;bis(5,5-dimethyl-3-methylidenepyrrolidin-2-one);2,2,6,6-tetramethylpiperidin-4-one;hydrochloride
SMILESC=C1CC(C)(C)N(C(=C)C)C1=O.C=C1CC(C)(C)NC1=O.C=C1CC(C)(C)NC1=O.CC1(C)CC(=O)CC(C)(C)N1.Cl.[2H]CC
InChIInChI=1S/C10H15NO.C9H17NO.2C7H11NO.C2H6.ClH/c1-7(2)11-9(12)8(3)6-10(11,4)5;1-8(2)5-7(11)6-9(3,4)10-8;2*1-5-4-7(2,3)8-6(5)9;1-2;/h1,3,6H2,2,4-5H3;10H,5-6H2,1-4H3;2*1,4H2,2-3H3,(H,8,9);1-2H3;1H/i;;;;1D;
InChIKeyBATCLESDXRNSHD-YGJXFZMTSA-N
XLogP6.71
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.36
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of deuterioethane;5,5-dimethyl-3-methylidene-1-prop-1-en-2-ylpyrrolidin-2-one;bis(5,5-dimethyl-3-methylidenepyrrolidin-2-one);2,2,6,6-tetramethylpiperidin-4-one;hydrochloride?
The IUPAC name of deuterioethane;5,5-dimethyl-3-methylidene-1-prop-1-en-2-ylpyrrolidin-2-one;bis(5,5-dimethyl-3-methylidenepyrrolidin-2-one);2,2,6,6-tetramethylpiperidin-4-one;hydrochloride (CID 160726333) is deuterioethane;5,5-dimethyl-3-methylidene-1-prop-1-en-2-ylpyrrolidin-2-one;bis(5,5-dimethyl-3-methylidenepyrrolidin-2-one);2,2,6,6-tetramethylpiperidin-4-one;hydrochloride.
What is the SMILES notation for deuterioethane;5,5-dimethyl-3-methylidene-1-prop-1-en-2-ylpyrrolidin-2-one;bis(5,5-dimethyl-3-methylidenepyrrolidin-2-one);2,2,6,6-tetramethylpiperidin-4-one;hydrochloride?
The canonical SMILES for deuterioethane;5,5-dimethyl-3-methylidene-1-prop-1-en-2-ylpyrrolidin-2-one;bis(5,5-dimethyl-3-methylidenepyrrolidin-2-one);2,2,6,6-tetramethylpiperidin-4-one;hydrochloride is C=C1CC(C)(C)N(C(=C)C)C1=O.C=C1CC(C)(C)NC1=O.C=C1CC(C)(C)NC1=O.CC1(C)CC(=O)CC(C)(C)N1.Cl.[2H]CC.
What is the InChIKey of deuterioethane;5,5-dimethyl-3-methylidene-1-prop-1-en-2-ylpyrrolidin-2-one;bis(5,5-dimethyl-3-methylidenepyrrolidin-2-one);2,2,6,6-tetramethylpiperidin-4-one;hydrochloride?
The InChIKey is BATCLESDXRNSHD-YGJXFZMTSA-N. The full InChI is InChI=1S/C10H15NO.C9H17NO.2C7H11NO.C2H6.ClH/c1-7(2)11-9(12)8(3)6-10(11,4)5;1-8(2)5-7(11)6-9(3,4)10-8;2*1-5-4-7(2,3)8-6(5)9;1-2;/h1,3,6H2,2,4-5H3;10H,5-6H2,1-4H3;2*1,4H2,2-3H3,(H,8,9);1-2H3;1H/i;;;;1D;.
What are the key properties of deuterioethane;5,5-dimethyl-3-methylidene-1-prop-1-en-2-ylpyrrolidin-2-one;bis(5,5-dimethyl-3-methylidenepyrrolidin-2-one);2,2,6,6-tetramethylpiperidin-4-one;hydrochloride?
deuterioethane;5,5-dimethyl-3-methylidene-1-prop-1-en-2-ylpyrrolidin-2-one;bis(5,5-dimethyl-3-methylidenepyrrolidin-2-one);2,2,6,6-tetramethylpiperidin-4-one;hydrochloride has a molecular weight of 638.36 g/mol, XLogP of 6.71, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for deuterioethane;5,5-dimethyl-3-methylidene-1-prop-1-en-2-ylpyrrolidin-2-one;bis(5,5-dimethyl-3-methylidenepyrrolidin-2-one);2,2,6,6-tetramethylpiperidin-4-one;hydrochloride is sourced from PubChem (CID 160726333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).