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

C36H72N4O6 — CID 175423936

IUPACacetic acid;carbonocyanidic acid;tris(1,2,2,3,3-pentamethylpiperidine)
SMILESCC(=O)O.CC(=O)O.CN1CCCC(C)(C)C1(C)C.CN1CCCC(C)(C)C1(C)C.CN1CCCC(C)(C)C1(C)C.N#CC(=O)O
InChIInChI=1S/3C10H21N.C2HNO2.2C2H4O2/c3*1-9(2)7-6-8-11(5)10(9,3)4;3-1-2(4)5;2*1-2(3)4/h3*6-8H2,1-5H3;(H,4,5);2*1H3,(H,3,4)
InChIKeyGEOBCJFMDRMAKA-UHFFFAOYSA-N
MW656.99 g/mol
LogP7.33
Rot. Bonds

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

acetic acid;carbonocyanidic acid;tris(1,2,2,3,3-pentamethylpiperidine) (PubChem CID 175423936) has the molecular formula C36H72N4O6 and a molecular weight of 656.99 g/mol. Its IUPAC name is acetic acid;carbonocyanidic acid;tris(1,2,2,3,3-pentamethylpiperidine).

Molecular Properties

Compound Nameacetic acid;carbonocyanidic acid;tris(1,2,2,3,3-pentamethylpiperidine)
PubChem CID175423936
Molecular FormulaC36H72N4O6
Molecular Weight656.99 g/mol
Exact Mass656.55
IUPAC Nameacetic acid;carbonocyanidic acid;tris(1,2,2,3,3-pentamethylpiperidine)
SMILESCC(=O)O.CC(=O)O.CN1CCCC(C)(C)C1(C)C.CN1CCCC(C)(C)C1(C)C.CN1CCCC(C)(C)C1(C)C.N#CC(=O)O
InChIInChI=1S/3C10H21N.C2HNO2.2C2H4O2/c3*1-9(2)7-6-8-11(5)10(9,3)4;3-1-2(4)5;2*1-2(3)4/h3*6-8H2,1-5H3;(H,4,5);2*1H3,(H,3,4)
InChIKeyGEOBCJFMDRMAKA-UHFFFAOYSA-N
XLogP7.33
TPSA145.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.99
LogP ≤ 57.33
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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Frequently Asked Questions

What is the IUPAC name of acetic acid;carbonocyanidic acid;tris(1,2,2,3,3-pentamethylpiperidine)?
The IUPAC name of acetic acid;carbonocyanidic acid;tris(1,2,2,3,3-pentamethylpiperidine) (CID 175423936) is acetic acid;carbonocyanidic acid;tris(1,2,2,3,3-pentamethylpiperidine).
What is the SMILES notation for acetic acid;carbonocyanidic acid;tris(1,2,2,3,3-pentamethylpiperidine)?
The canonical SMILES for acetic acid;carbonocyanidic acid;tris(1,2,2,3,3-pentamethylpiperidine) is CC(=O)O.CC(=O)O.CN1CCCC(C)(C)C1(C)C.CN1CCCC(C)(C)C1(C)C.CN1CCCC(C)(C)C1(C)C.N#CC(=O)O.
What is the InChIKey of acetic acid;carbonocyanidic acid;tris(1,2,2,3,3-pentamethylpiperidine)?
The InChIKey is GEOBCJFMDRMAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H21N.C2HNO2.2C2H4O2/c3*1-9(2)7-6-8-11(5)10(9,3)4;3-1-2(4)5;2*1-2(3)4/h3*6-8H2,1-5H3;(H,4,5);2*1H3,(H,3,4).
What are the key properties of acetic acid;carbonocyanidic acid;tris(1,2,2,3,3-pentamethylpiperidine)?
acetic acid;carbonocyanidic acid;tris(1,2,2,3,3-pentamethylpiperidine) has a molecular weight of 656.99 g/mol, XLogP of 7.33, 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(1,2,2,3,3-pentamethylpiperidine) is sourced from PubChem (CID 175423936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).