2-[3-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]propyl-(2-sulfooxyethyl)amino]ethyl hydrogen sulfate

C17H24N4O8S2 — CID 89324134

IUPAC2-[3-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]propyl-(2-sulfooxyethyl)amino]ethyl hydrogen sulfate
SMILESCC1=CC(=C(C#N)C#N)C=C(C)N1CCCN(CCOS(=O)(=O)O)CCOS(=O)(=O)O
InChIInChI=1S/C17H24N4O8S2/c1-14-10-16(17(12-18)13-19)11-15(2)21(14)5-3-4-20(6-8-28-30(22,23)24)7-9-29-31(25,26)27/h10-11H,3-9H2,1-2H3,(H,22,23,24)(H,25,26,27)
InChIKeyTWYCVKIBCYILLY-UHFFFAOYSA-N
MW476.53 g/mol
LogP0.78
Rot. Bonds12

About 2-[3-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]propyl-(2-sulfooxyethyl)amino]ethyl hydrogen sulfate

2-[3-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]propyl-(2-sulfooxyethyl)amino]ethyl hydrogen sulfate (PubChem CID 89324134) has the molecular formula C17H24N4O8S2 and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-[3-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]propyl-(2-sulfooxyethyl)amino]ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[3-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]propyl-(2-sulfooxyethyl)amino]ethyl hydrogen sulfate
PubChem CID89324134
Molecular FormulaC17H24N4O8S2
Molecular Weight476.53 g/mol
Exact Mass476.10
IUPAC Name2-[3-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]propyl-(2-sulfooxyethyl)amino]ethyl hydrogen sulfate
SMILESCC1=CC(=C(C#N)C#N)C=C(C)N1CCCN(CCOS(=O)(=O)O)CCOS(=O)(=O)O
InChIInChI=1S/C17H24N4O8S2/c1-14-10-16(17(12-18)13-19)11-15(2)21(14)5-3-4-20(6-8-28-30(22,23)24)7-9-29-31(25,26)27/h10-11H,3-9H2,1-2H3,(H,22,23,24)(H,25,26,27)
InChIKeyTWYCVKIBCYILLY-UHFFFAOYSA-N
XLogP0.78
TPSA181.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]propyl-(2-sulfooxyethyl)amino]ethyl hydrogen sulfate?
The IUPAC name of 2-[3-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]propyl-(2-sulfooxyethyl)amino]ethyl hydrogen sulfate (CID 89324134) is 2-[3-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]propyl-(2-sulfooxyethyl)amino]ethyl hydrogen sulfate.
What is the SMILES notation for 2-[3-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]propyl-(2-sulfooxyethyl)amino]ethyl hydrogen sulfate?
The canonical SMILES for 2-[3-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]propyl-(2-sulfooxyethyl)amino]ethyl hydrogen sulfate is CC1=CC(=C(C#N)C#N)C=C(C)N1CCCN(CCOS(=O)(=O)O)CCOS(=O)(=O)O.
What is the InChIKey of 2-[3-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]propyl-(2-sulfooxyethyl)amino]ethyl hydrogen sulfate?
The InChIKey is TWYCVKIBCYILLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O8S2/c1-14-10-16(17(12-18)13-19)11-15(2)21(14)5-3-4-20(6-8-28-30(22,23)24)7-9-29-31(25,26)27/h10-11H,3-9H2,1-2H3,(H,22,23,24)(H,25,26,27).
What are the key properties of 2-[3-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]propyl-(2-sulfooxyethyl)amino]ethyl hydrogen sulfate?
2-[3-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]propyl-(2-sulfooxyethyl)amino]ethyl hydrogen sulfate has a molecular weight of 476.53 g/mol, XLogP of 0.78, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]propyl-(2-sulfooxyethyl)amino]ethyl hydrogen sulfate is sourced from PubChem (CID 89324134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).