deuterium monohydride;1-(hydroxymethyl)azepan-2-one;1-[(2-oxoazepan-1-yl)methoxymethyl]azepan-2-one;sulfuric acid

C21H41N3O9S — CID 160794240

IUPACdeuterium monohydride;1-(hydroxymethyl)azepan-2-one;1-[(2-oxoazepan-1-yl)methoxymethyl]azepan-2-one;sulfuric acid
SMILESO=C1CCCCCN1CO.O=C1CCCCCN1COCN1CCCCCC1=O.O=S(=O)(O)O.[H][2H]
InChIInChI=1S/C14H24N2O3.C7H13NO2.H2O4S.H2/c17-13-7-3-1-5-9-15(13)11-19-12-16-10-6-2-4-8-14(16)18;9-6-8-5-3-1-2-4-7(8)10;1-5(2,3)4;/h1-12H2;9H,1-6H2;(H2,1,2,3,4);1H/i;;;1+1
InChIKeyVVYNDZCGZCIGAO-SGNQUONSSA-N
MW512.64 g/mol
LogP1.66
Rot. Bonds5

About deuterium monohydride;1-(hydroxymethyl)azepan-2-one;1-[(2-oxoazepan-1-yl)methoxymethyl]azepan-2-one;sulfuric acid

deuterium monohydride;1-(hydroxymethyl)azepan-2-one;1-[(2-oxoazepan-1-yl)methoxymethyl]azepan-2-one;sulfuric acid (PubChem CID 160794240) has the molecular formula C21H41N3O9S and a molecular weight of 512.64 g/mol. Its IUPAC name is deuterium monohydride;1-(hydroxymethyl)azepan-2-one;1-[(2-oxoazepan-1-yl)methoxymethyl]azepan-2-one;sulfuric acid.

Molecular Properties

Compound Namedeuterium monohydride;1-(hydroxymethyl)azepan-2-one;1-[(2-oxoazepan-1-yl)methoxymethyl]azepan-2-one;sulfuric acid
PubChem CID160794240
Molecular FormulaC21H41N3O9S
Molecular Weight512.64 g/mol
Exact Mass512.26
IUPAC Namedeuterium monohydride;1-(hydroxymethyl)azepan-2-one;1-[(2-oxoazepan-1-yl)methoxymethyl]azepan-2-one;sulfuric acid
SMILESO=C1CCCCCN1CO.O=C1CCCCCN1COCN1CCCCCC1=O.O=S(=O)(O)O.[H][2H]
InChIInChI=1S/C14H24N2O3.C7H13NO2.H2O4S.H2/c17-13-7-3-1-5-9-15(13)11-19-12-16-10-6-2-4-8-14(16)18;9-6-8-5-3-1-2-4-7(8)10;1-5(2,3)4;/h1-12H2;9H,1-6H2;(H2,1,2,3,4);1H/i;;;1+1
InChIKeyVVYNDZCGZCIGAO-SGNQUONSSA-N
XLogP1.66
TPSA164.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2-oxopyrrolidin-1-yl)methoxymethyl]pyrrolidin-2-one
CID 56986505
1-[4-[(2-oxopyrrolidin-1-yl)methoxy]butyl]azepan-2-one
CID 67979069
1-[4-[(2-oxopiperidin-1-yl)methoxy]butyl]piperidin-2-one
CID 57384624
1-(hexoxymethyl)azepan-2-one
CID 15346510
1-[(2-oxoazepan-1-yl)methyl]azepan-2-one
CID 11746692
1-ethylpyrrolidin-2-one;sulfuric acid
CID 174895849
1-[(2-oxoazepan-1-yl)methoxymethyl]azepan-2-one;bis(1-[3-[3-(2-oxoazepan-1-yl)propoxy]propyl]azepan-2-one);1-[4-[4-(2-oxopiperidin-1-yl)butoxy]butyl]piperidin-2-one;1-[(2-oxopiperidin-1-yl)methoxymethyl]piperidin-2-one;1-[3-[3-(2-oxopiperidin-1-yl)propoxy]propyl]piperidin-2-one;1-[4-[4-(2-oxopyrrolidin-1-yl)butoxy]butyl]pyrrolidin-2-one;1-[4-[(2-oxopyrrolidin-1-yl)methoxy]butyl]pyrrolidin-2-one;1-[2-[(2-oxopyrrolidin-1-yl)methoxy]ethyl]pyrrolidin-2-one;1-[(2-oxopyrrolidin-1-yl)methoxymethyl]pyrrolidin-2-one;1-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]propyl]pyrrolidin-2-one
CID 160575603
1-[3-[3-(2-oxopiperidin-1-yl)propoxy]propyl]azepan-2-one
CID 67617562
1-(4-hydroxybutyl)azepan-2-one
CID 43509760
1-(chloromethyl)azonan-2-one
CID 23348579
3-[2-(2-oxoazepan-1-yl)acetyl]oxypropyl 2-(2-oxoazepan-1-yl)acetate
CID 55401507
1-[2-hydroxy-2-[1-hydroxy-2-(2-oxoazepan-1-yl)ethoxy]ethyl]azepan-2-one
CID 165374398

Frequently Asked Questions

What is the IUPAC name of deuterium monohydride;1-(hydroxymethyl)azepan-2-one;1-[(2-oxoazepan-1-yl)methoxymethyl]azepan-2-one;sulfuric acid?
The IUPAC name of deuterium monohydride;1-(hydroxymethyl)azepan-2-one;1-[(2-oxoazepan-1-yl)methoxymethyl]azepan-2-one;sulfuric acid (CID 160794240) is deuterium monohydride;1-(hydroxymethyl)azepan-2-one;1-[(2-oxoazepan-1-yl)methoxymethyl]azepan-2-one;sulfuric acid.
What is the SMILES notation for deuterium monohydride;1-(hydroxymethyl)azepan-2-one;1-[(2-oxoazepan-1-yl)methoxymethyl]azepan-2-one;sulfuric acid?
The canonical SMILES for deuterium monohydride;1-(hydroxymethyl)azepan-2-one;1-[(2-oxoazepan-1-yl)methoxymethyl]azepan-2-one;sulfuric acid is O=C1CCCCCN1CO.O=C1CCCCCN1COCN1CCCCCC1=O.O=S(=O)(O)O.[H][2H].
What is the InChIKey of deuterium monohydride;1-(hydroxymethyl)azepan-2-one;1-[(2-oxoazepan-1-yl)methoxymethyl]azepan-2-one;sulfuric acid?
The InChIKey is VVYNDZCGZCIGAO-SGNQUONSSA-N. The full InChI is InChI=1S/C14H24N2O3.C7H13NO2.H2O4S.H2/c17-13-7-3-1-5-9-15(13)11-19-12-16-10-6-2-4-8-14(16)18;9-6-8-5-3-1-2-4-7(8)10;1-5(2,3)4;/h1-12H2;9H,1-6H2;(H2,1,2,3,4);1H/i;;;1+1.
What are the key properties of deuterium monohydride;1-(hydroxymethyl)azepan-2-one;1-[(2-oxoazepan-1-yl)methoxymethyl]azepan-2-one;sulfuric acid?
deuterium monohydride;1-(hydroxymethyl)azepan-2-one;1-[(2-oxoazepan-1-yl)methoxymethyl]azepan-2-one;sulfuric acid has a molecular weight of 512.64 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for deuterium monohydride;1-(hydroxymethyl)azepan-2-one;1-[(2-oxoazepan-1-yl)methoxymethyl]azepan-2-one;sulfuric acid is sourced from PubChem (CID 160794240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).