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

C15H18N4 — CID 57347123

IUPAC(4-cyanoimino-2-hexyl-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCCCCCCC1=C/C(=N\C#N)C(C)=C/C1=N\C#N
InChIInChI=1S/C15H18N4/c1-3-4-5-6-7-13-9-14(18-10-16)12(2)8-15(13)19-11-17/h8-9H,3-7H2,1-2H3/b18-14+,19-15+
InChIKeyRGEMDKYAQMTDQM-JSAVKQRWSA-N
MW254.34 g/mol
LogP3.69
Rot. Bonds5

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

(4-cyanoimino-2-hexyl-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide (PubChem CID 57347123) has the molecular formula C15H18N4 and a molecular weight of 254.34 g/mol. Its IUPAC name is (4-cyanoimino-2-hexyl-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide.

Molecular Properties

Compound Name(4-cyanoimino-2-hexyl-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
PubChem CID57347123
Molecular FormulaC15H18N4
Molecular Weight254.34 g/mol
Exact Mass254.15
IUPAC Name(4-cyanoimino-2-hexyl-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCCCCCCC1=C/C(=N\C#N)C(C)=C/C1=N\C#N
InChIInChI=1S/C15H18N4/c1-3-4-5-6-7-13-9-14(18-10-16)12(2)8-15(13)19-11-17/h8-9H,3-7H2,1-2H3/b18-14+,19-15+
InChIKeyRGEMDKYAQMTDQM-JSAVKQRWSA-N
XLogP3.69
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 53.69
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-hexyl-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The IUPAC name of (4-cyanoimino-2-hexyl-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide (CID 57347123) is (4-cyanoimino-2-hexyl-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide.
What is the SMILES notation for (4-cyanoimino-2-hexyl-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The canonical SMILES for (4-cyanoimino-2-hexyl-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide is CCCCCCC1=C/C(=N\C#N)C(C)=C/C1=N\C#N.
What is the InChIKey of (4-cyanoimino-2-hexyl-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The InChIKey is RGEMDKYAQMTDQM-JSAVKQRWSA-N. The full InChI is InChI=1S/C15H18N4/c1-3-4-5-6-7-13-9-14(18-10-16)12(2)8-15(13)19-11-17/h8-9H,3-7H2,1-2H3/b18-14+,19-15+.
What are the key properties of (4-cyanoimino-2-hexyl-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide?
(4-cyanoimino-2-hexyl-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide has a molecular weight of 254.34 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanoimino-2-hexyl-5-methylcyclohexa-2,5-dien-1-ylidene)cyanamide is sourced from PubChem (CID 57347123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).