1-cyano-2-[12-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]dodecyl]-3-pyridin-4-ylguanidine

C26H36N10 — CID 46938208

IUPAC1-cyano-2-[12-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]dodecyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCCCCCCCC/N=C(\NC#N)Nc1ccncc1)Nc1ccncc1
InChIInChI=1S/C26H36N10/c27-21-33-25(35-23-11-17-29-18-12-23)31-15-9-7-5-3-1-2-4-6-8-10-16-32-26(34-22-28)36-24-13-19-30-20-14-24/h11-14,17-20H,1-10,15-16H2,(H2,29,31,33,35)(H2,30,32,34,36)
InChIKeyGIHVYDQGXIXVJU-UHFFFAOYSA-N
MW488.64 g/mol
LogP4.75
Rot. Bonds15

About 1-cyano-2-[12-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]dodecyl]-3-pyridin-4-ylguanidine

1-cyano-2-[12-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]dodecyl]-3-pyridin-4-ylguanidine (PubChem CID 46938208) has the molecular formula C26H36N10 and a molecular weight of 488.64 g/mol. Its IUPAC name is 1-cyano-2-[12-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]dodecyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[12-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]dodecyl]-3-pyridin-4-ylguanidine
PubChem CID46938208
Molecular FormulaC26H36N10
Molecular Weight488.64 g/mol
Exact Mass488.31
IUPAC Name1-cyano-2-[12-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]dodecyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCCCCCCCC/N=C(\NC#N)Nc1ccncc1)Nc1ccncc1
InChIInChI=1S/C26H36N10/c27-21-33-25(35-23-11-17-29-18-12-23)31-15-9-7-5-3-1-2-4-6-8-10-16-32-26(34-22-28)36-24-13-19-30-20-14-24/h11-14,17-20H,1-10,15-16H2,(H2,29,31,33,35)(H2,30,32,34,36)
InChIKeyGIHVYDQGXIXVJU-UHFFFAOYSA-N
XLogP4.75
TPSA146.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 1-cyano-2-[12-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]dodecyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[12-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]dodecyl]-3-pyridin-4-ylguanidine (CID 46938208) is 1-cyano-2-[12-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]dodecyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[12-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]dodecyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[12-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]dodecyl]-3-pyridin-4-ylguanidine is N#CN/C(=N\CCCCCCCCCCCC/N=C(\NC#N)Nc1ccncc1)Nc1ccncc1.
What is the InChIKey of 1-cyano-2-[12-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]dodecyl]-3-pyridin-4-ylguanidine?
The InChIKey is GIHVYDQGXIXVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N10/c27-21-33-25(35-23-11-17-29-18-12-23)31-15-9-7-5-3-1-2-4-6-8-10-16-32-26(34-22-28)36-24-13-19-30-20-14-24/h11-14,17-20H,1-10,15-16H2,(H2,29,31,33,35)(H2,30,32,34,36).
What are the key properties of 1-cyano-2-[12-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]dodecyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[12-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]dodecyl]-3-pyridin-4-ylguanidine has a molecular weight of 488.64 g/mol, XLogP of 4.75, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[12-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]dodecyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 46938208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).