2-[1-cyano-4-(dimethylamino)buta-1,3-dienyl]propanediamide;sulfuric acid

C10H16N4O6S — CID 175229067

IUPAC2-[1-cyano-4-(dimethylamino)buta-1,3-dienyl]propanediamide;sulfuric acid
SMILESCN(C)C=CC=C(C#N)C(C(N)=O)C(N)=O.O=S(=O)(O)O
InChIInChI=1S/C10H14N4O2.H2O4S/c1-14(2)5-3-4-7(6-11)8(9(12)15)10(13)16;1-5(2,3)4/h3-5,8H,1-2H3,(H2,12,15)(H2,13,16);(H2,1,2,3,4)
InChIKeyCNAPPSYYSGCBLK-UHFFFAOYSA-N
MW320.33 g/mol
LogP-1.55
Rot. Bonds5

About 2-[1-cyano-4-(dimethylamino)buta-1,3-dienyl]propanediamide;sulfuric acid

2-[1-cyano-4-(dimethylamino)buta-1,3-dienyl]propanediamide;sulfuric acid (PubChem CID 175229067) has the molecular formula C10H16N4O6S and a molecular weight of 320.33 g/mol. Its IUPAC name is 2-[1-cyano-4-(dimethylamino)buta-1,3-dienyl]propanediamide;sulfuric acid.

Molecular Properties

Compound Name2-[1-cyano-4-(dimethylamino)buta-1,3-dienyl]propanediamide;sulfuric acid
PubChem CID175229067
Molecular FormulaC10H16N4O6S
Molecular Weight320.33 g/mol
Exact Mass320.08
IUPAC Name2-[1-cyano-4-(dimethylamino)buta-1,3-dienyl]propanediamide;sulfuric acid
SMILESCN(C)C=CC=C(C#N)C(C(N)=O)C(N)=O.O=S(=O)(O)O
InChIInChI=1S/C10H14N4O2.H2O4S/c1-14(2)5-3-4-7(6-11)8(9(12)15)10(13)16;1-5(2,3)4/h3-5,8H,1-2H3,(H2,12,15)(H2,13,16);(H2,1,2,3,4)
InChIKeyCNAPPSYYSGCBLK-UHFFFAOYSA-N
XLogP-1.55
TPSA187.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-acetyl-5-(dimethylamino)penta-2,4-dienenitrile
CID 123475271
(2E,4E)-5-(dimethylamino)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienenitrile
CID 75487701
butyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 88900556
3-hydroxypropyl 2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 123780882
(2E,4E)-5-(dimethylamino)-2-(trifluoromethyl)penta-2,4-dienenitrile
CID 162754087
5-cyano-2-(dimethylamino)hepta-2,4-dienediamide;sulfuric acid
CID 175229064
octyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 88900633
(2E,4E)-5-(dimethylamino)-2-prop-1-en-2-ylpenta-2,4-dienamide
CID 163742888
(2Z,4Z,6Z)-7-(dimethylamino)hepta-2,4,6-trienenitrile
CID 14086796
2-cyano-2-(dimethylamino)acetamide
CID 87781321
bis(acetonitrile);sulfuric acid
CID 174658291
[1,7-diamino-3-cyano-6-(dimethylamino)-1,7-dioxohepta-3,5-dien-2-yl] 2,2,2-trifluoroacetate
CID 175229079

Frequently Asked Questions

What is the IUPAC name of 2-[1-cyano-4-(dimethylamino)buta-1,3-dienyl]propanediamide;sulfuric acid?
The IUPAC name of 2-[1-cyano-4-(dimethylamino)buta-1,3-dienyl]propanediamide;sulfuric acid (CID 175229067) is 2-[1-cyano-4-(dimethylamino)buta-1,3-dienyl]propanediamide;sulfuric acid.
What is the SMILES notation for 2-[1-cyano-4-(dimethylamino)buta-1,3-dienyl]propanediamide;sulfuric acid?
The canonical SMILES for 2-[1-cyano-4-(dimethylamino)buta-1,3-dienyl]propanediamide;sulfuric acid is CN(C)C=CC=C(C#N)C(C(N)=O)C(N)=O.O=S(=O)(O)O.
What is the InChIKey of 2-[1-cyano-4-(dimethylamino)buta-1,3-dienyl]propanediamide;sulfuric acid?
The InChIKey is CNAPPSYYSGCBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2.H2O4S/c1-14(2)5-3-4-7(6-11)8(9(12)15)10(13)16;1-5(2,3)4/h3-5,8H,1-2H3,(H2,12,15)(H2,13,16);(H2,1,2,3,4).
What are the key properties of 2-[1-cyano-4-(dimethylamino)buta-1,3-dienyl]propanediamide;sulfuric acid?
2-[1-cyano-4-(dimethylamino)buta-1,3-dienyl]propanediamide;sulfuric acid has a molecular weight of 320.33 g/mol, XLogP of -1.55, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyano-4-(dimethylamino)buta-1,3-dienyl]propanediamide;sulfuric acid is sourced from PubChem (CID 175229067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).