10-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]decanoic acid

C17H25N5O2 — CID 143831521

IUPAC10-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]decanoic acid
SMILESN#CN/C(=N\CCCCCCCCCC(=O)O)Nc1ccncc1
InChIInChI=1S/C17H25N5O2/c18-14-21-17(22-15-9-12-19-13-10-15)20-11-7-5-3-1-2-4-6-8-16(23)24/h9-10,12-13H,1-8,11H2,(H,23,24)(H2,19,20,21,22)
InChIKeyWIFSRENMKMNNCY-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.13
Rot. Bonds11

About 10-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]decanoic acid

10-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]decanoic acid (PubChem CID 143831521) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 10-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]decanoic acid.

Molecular Properties

Compound Name10-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]decanoic acid
PubChem CID143831521
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name10-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]decanoic acid
SMILESN#CN/C(=N\CCCCCCCCCC(=O)O)Nc1ccncc1
InChIInChI=1S/C17H25N5O2/c18-14-21-17(22-15-9-12-19-13-10-15)20-11-7-5-3-1-2-4-6-8-16(23)24/h9-10,12-13H,1-8,11H2,(H,23,24)(H2,19,20,21,22)
InChIKeyWIFSRENMKMNNCY-UHFFFAOYSA-N
XLogP3.13
TPSA110.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]decanoic acid?
The IUPAC name of 10-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]decanoic acid (CID 143831521) is 10-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]decanoic acid.
What is the SMILES notation for 10-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]decanoic acid?
The canonical SMILES for 10-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]decanoic acid is N#CN/C(=N\CCCCCCCCCC(=O)O)Nc1ccncc1.
What is the InChIKey of 10-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]decanoic acid?
The InChIKey is WIFSRENMKMNNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c18-14-21-17(22-15-9-12-19-13-10-15)20-11-7-5-3-1-2-4-6-8-16(23)24/h9-10,12-13H,1-8,11H2,(H,23,24)(H2,19,20,21,22).
What are the key properties of 10-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]decanoic acid?
10-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]decanoic acid has a molecular weight of 331.42 g/mol, XLogP of 3.13, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]decanoic acid is sourced from PubChem (CID 143831521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).