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

C21H30N4 — CID 14597093

IUPAC(4-cyanoimino-2-dodecyl-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCCCCCCCCCCCCC1=C/C(=N\C#N)C(C)=C/C1=N\C#N
InChIInChI=1S/C21H30N4/c1-3-4-5-6-7-8-9-10-11-12-13-19-15-20(24-16-22)18(2)14-21(19)25-17-23/h14-15H,3-13H2,1-2H3/b24-20+,25-21+
InChIKeyVCFMZHXCNLRKBS-CTWPWMDCSA-N
MW338.50 g/mol
LogP6.03
Rot. Bonds11

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

(4-cyanoimino-2-dodecyl-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide (PubChem CID 14597093) has the molecular formula C21H30N4 and a molecular weight of 338.50 g/mol. Its IUPAC name is (4-cyanoimino-2-dodecyl-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide.

Molecular Properties

Compound Name(4-cyanoimino-2-dodecyl-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
PubChem CID14597093
Molecular FormulaC21H30N4
Molecular Weight338.50 g/mol
Exact Mass338.25
IUPAC Name(4-cyanoimino-2-dodecyl-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCCCCCCCCCCCCC1=C/C(=N\C#N)C(C)=C/C1=N\C#N
InChIInChI=1S/C21H30N4/c1-3-4-5-6-7-8-9-10-11-12-13-19-15-20(24-16-22)18(2)14-21(19)25-17-23/h14-15H,3-13H2,1-2H3/b24-20+,25-21+
InChIKeyVCFMZHXCNLRKBS-CTWPWMDCSA-N
XLogP6.03
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.50
LogP ≤ 56.03
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-dodecyl-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The IUPAC name of (4-cyanoimino-2-dodecyl-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide (CID 14597093) is (4-cyanoimino-2-dodecyl-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide.
What is the SMILES notation for (4-cyanoimino-2-dodecyl-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The canonical SMILES for (4-cyanoimino-2-dodecyl-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide is CCCCCCCCCCCCC1=C/C(=N\C#N)C(C)=C/C1=N\C#N.
What is the InChIKey of (4-cyanoimino-2-dodecyl-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The InChIKey is VCFMZHXCNLRKBS-CTWPWMDCSA-N. The full InChI is InChI=1S/C21H30N4/c1-3-4-5-6-7-8-9-10-11-12-13-19-15-20(24-16-22)18(2)14-21(19)25-17-23/h14-15H,3-13H2,1-2H3/b24-20+,25-21+.
What are the key properties of (4-cyanoimino-2-dodecyl-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide?
(4-cyanoimino-2-dodecyl-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide has a molecular weight of 338.50 g/mol, XLogP of 6.03, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanoimino-2-dodecyl-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide is sourced from PubChem (CID 14597093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).