acetic acid;N,N-diacetylacetamide;ethane-1,2-diamine

C16H33N3O11 — CID 174436185

IUPACacetic acid;N,N-diacetylacetamide;ethane-1,2-diamine
SMILESCC(=O)N(C(C)=O)C(C)=O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.NCCN
InChIInChI=1S/C6H9NO3.C2H8N2.4C2H4O2/c1-4(8)7(5(2)9)6(3)10;3-1-2-4;4*1-2(3)4/h1-3H3;1-4H2;4*1H3,(H,3,4)
InChIKeyURHDHZWBPHMSPW-UHFFFAOYSA-N
MW443.45 g/mol
LogP-0.80
Rot. Bonds1

About acetic acid;N,N-diacetylacetamide;ethane-1,2-diamine

acetic acid;N,N-diacetylacetamide;ethane-1,2-diamine (PubChem CID 174436185) has the molecular formula C16H33N3O11 and a molecular weight of 443.45 g/mol. Its IUPAC name is acetic acid;N,N-diacetylacetamide;ethane-1,2-diamine.

Molecular Properties

Compound Nameacetic acid;N,N-diacetylacetamide;ethane-1,2-diamine
PubChem CID174436185
Molecular FormulaC16H33N3O11
Molecular Weight443.45 g/mol
Exact Mass443.21
IUPAC Nameacetic acid;N,N-diacetylacetamide;ethane-1,2-diamine
SMILESCC(=O)N(C(C)=O)C(C)=O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.NCCN
InChIInChI=1S/C6H9NO3.C2H8N2.4C2H4O2/c1-4(8)7(5(2)9)6(3)10;3-1-2-4;4*1-2(3)4/h1-3H3;1-4H2;4*1H3,(H,3,4)
InChIKeyURHDHZWBPHMSPW-UHFFFAOYSA-N
XLogP-0.80
TPSA255.69 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 5-0.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 175302181
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CID 161328323
CID 161328323
CID 160967655
CID 160967655
acetic acid;ethane-1,2-diamine;lanthanum;terbium
CID 174691220
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Frequently Asked Questions

What is the IUPAC name of acetic acid;N,N-diacetylacetamide;ethane-1,2-diamine?
The IUPAC name of acetic acid;N,N-diacetylacetamide;ethane-1,2-diamine (CID 174436185) is acetic acid;N,N-diacetylacetamide;ethane-1,2-diamine.
What is the SMILES notation for acetic acid;N,N-diacetylacetamide;ethane-1,2-diamine?
The canonical SMILES for acetic acid;N,N-diacetylacetamide;ethane-1,2-diamine is CC(=O)N(C(C)=O)C(C)=O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.NCCN.
What is the InChIKey of acetic acid;N,N-diacetylacetamide;ethane-1,2-diamine?
The InChIKey is URHDHZWBPHMSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3.C2H8N2.4C2H4O2/c1-4(8)7(5(2)9)6(3)10;3-1-2-4;4*1-2(3)4/h1-3H3;1-4H2;4*1H3,(H,3,4).
What are the key properties of acetic acid;N,N-diacetylacetamide;ethane-1,2-diamine?
acetic acid;N,N-diacetylacetamide;ethane-1,2-diamine has a molecular weight of 443.45 g/mol, XLogP of -0.80, 1 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N,N-diacetylacetamide;ethane-1,2-diamine is sourced from PubChem (CID 174436185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).