(4-cyanoimino-2-octadecylcyclohexa-2,5-dien-1-ylidene)cyanamide

C26H40N4 — CID 14597092

IUPAC(4-cyanoimino-2-octadecylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCCCCCCCCCCCCCCCCCCC1=C/C(=N/C#N)C=C/C1=N\C#N
InChIInChI=1S/C26H40N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-21-25(29-22-27)19-20-26(24)30-23-28/h19-21H,2-18H2,1H3/b29-25+,30-26+
InChIKeyIFQBCXXFBDEKGF-XDHTVYJESA-N
MW408.63 g/mol
LogP7.98
Rot. Bonds17

About (4-cyanoimino-2-octadecylcyclohexa-2,5-dien-1-ylidene)cyanamide

(4-cyanoimino-2-octadecylcyclohexa-2,5-dien-1-ylidene)cyanamide (PubChem CID 14597092) has the molecular formula C26H40N4 and a molecular weight of 408.63 g/mol. Its IUPAC name is (4-cyanoimino-2-octadecylcyclohexa-2,5-dien-1-ylidene)cyanamide.

Molecular Properties

Compound Name(4-cyanoimino-2-octadecylcyclohexa-2,5-dien-1-ylidene)cyanamide
PubChem CID14597092
Molecular FormulaC26H40N4
Molecular Weight408.63 g/mol
Exact Mass408.33
IUPAC Name(4-cyanoimino-2-octadecylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCCCCCCCCCCCCCCCCCCC1=C/C(=N/C#N)C=C/C1=N\C#N
InChIInChI=1S/C26H40N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-21-25(29-22-27)19-20-26(24)30-23-28/h19-21H,2-18H2,1H3/b29-25+,30-26+
InChIKeyIFQBCXXFBDEKGF-XDHTVYJESA-N
XLogP7.98
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-cyanoimino-2-octadecylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The IUPAC name of (4-cyanoimino-2-octadecylcyclohexa-2,5-dien-1-ylidene)cyanamide (CID 14597092) is (4-cyanoimino-2-octadecylcyclohexa-2,5-dien-1-ylidene)cyanamide.
What is the SMILES notation for (4-cyanoimino-2-octadecylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The canonical SMILES for (4-cyanoimino-2-octadecylcyclohexa-2,5-dien-1-ylidene)cyanamide is CCCCCCCCCCCCCCCCCCC1=C/C(=N/C#N)C=C/C1=N\C#N.
What is the InChIKey of (4-cyanoimino-2-octadecylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The InChIKey is IFQBCXXFBDEKGF-XDHTVYJESA-N. The full InChI is InChI=1S/C26H40N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-21-25(29-22-27)19-20-26(24)30-23-28/h19-21H,2-18H2,1H3/b29-25+,30-26+.
What are the key properties of (4-cyanoimino-2-octadecylcyclohexa-2,5-dien-1-ylidene)cyanamide?
(4-cyanoimino-2-octadecylcyclohexa-2,5-dien-1-ylidene)cyanamide has a molecular weight of 408.63 g/mol, XLogP of 7.98, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanoimino-2-octadecylcyclohexa-2,5-dien-1-ylidene)cyanamide is sourced from PubChem (CID 14597092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).