acetic acid;carbonocyanidic acid;tris(1,2,2,3-tetramethylpiperidine)

C33H66N4O6 — CID 173047756

IUPACacetic acid;carbonocyanidic acid;tris(1,2,2,3-tetramethylpiperidine)
SMILESCC(=O)O.CC(=O)O.CC1CCCN(C)C1(C)C.CC1CCCN(C)C1(C)C.CC1CCCN(C)C1(C)C.N#CC(=O)O
InChIInChI=1S/3C9H19N.C2HNO2.2C2H4O2/c3*1-8-6-5-7-10(4)9(8,2)3;3-1-2(4)5;2*1-2(3)4/h3*8H,5-7H2,1-4H3;(H,4,5);2*1H3,(H,3,4)
InChIKeyCVIGNYQGUWNDCE-UHFFFAOYSA-N
MW614.91 g/mol
LogP6.16
Rot. Bonds

About acetic acid;carbonocyanidic acid;tris(1,2,2,3-tetramethylpiperidine)

acetic acid;carbonocyanidic acid;tris(1,2,2,3-tetramethylpiperidine) (PubChem CID 173047756) has the molecular formula C33H66N4O6 and a molecular weight of 614.91 g/mol. Its IUPAC name is acetic acid;carbonocyanidic acid;tris(1,2,2,3-tetramethylpiperidine).

Molecular Properties

Compound Nameacetic acid;carbonocyanidic acid;tris(1,2,2,3-tetramethylpiperidine)
PubChem CID173047756
Molecular FormulaC33H66N4O6
Molecular Weight614.91 g/mol
Exact Mass614.50
IUPAC Nameacetic acid;carbonocyanidic acid;tris(1,2,2,3-tetramethylpiperidine)
SMILESCC(=O)O.CC(=O)O.CC1CCCN(C)C1(C)C.CC1CCCN(C)C1(C)C.CC1CCCN(C)C1(C)C.N#CC(=O)O
InChIInChI=1S/3C9H19N.C2HNO2.2C2H4O2/c3*1-8-6-5-7-10(4)9(8,2)3;3-1-2(4)5;2*1-2(3)4/h3*8H,5-7H2,1-4H3;(H,4,5);2*1H3,(H,3,4)
InChIKeyCVIGNYQGUWNDCE-UHFFFAOYSA-N
XLogP6.16
TPSA145.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.91
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 87059640
acetic acid;carbonocyanidic acid;hydrate
CID 173278847
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CID 175153115
(1,2,2-trimethylpiperidin-3-yl)methanol
CID 117019756
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Frequently Asked Questions

What is the IUPAC name of acetic acid;carbonocyanidic acid;tris(1,2,2,3-tetramethylpiperidine)?
The IUPAC name of acetic acid;carbonocyanidic acid;tris(1,2,2,3-tetramethylpiperidine) (CID 173047756) is acetic acid;carbonocyanidic acid;tris(1,2,2,3-tetramethylpiperidine).
What is the SMILES notation for acetic acid;carbonocyanidic acid;tris(1,2,2,3-tetramethylpiperidine)?
The canonical SMILES for acetic acid;carbonocyanidic acid;tris(1,2,2,3-tetramethylpiperidine) is CC(=O)O.CC(=O)O.CC1CCCN(C)C1(C)C.CC1CCCN(C)C1(C)C.CC1CCCN(C)C1(C)C.N#CC(=O)O.
What is the InChIKey of acetic acid;carbonocyanidic acid;tris(1,2,2,3-tetramethylpiperidine)?
The InChIKey is CVIGNYQGUWNDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H19N.C2HNO2.2C2H4O2/c3*1-8-6-5-7-10(4)9(8,2)3;3-1-2(4)5;2*1-2(3)4/h3*8H,5-7H2,1-4H3;(H,4,5);2*1H3,(H,3,4).
What are the key properties of acetic acid;carbonocyanidic acid;tris(1,2,2,3-tetramethylpiperidine)?
acetic acid;carbonocyanidic acid;tris(1,2,2,3-tetramethylpiperidine) has a molecular weight of 614.91 g/mol, XLogP of 6.16, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;carbonocyanidic acid;tris(1,2,2,3-tetramethylpiperidine) is sourced from PubChem (CID 173047756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).