[2-[4-[3,6-bis(cyanoimino)-4-methylcyclohexa-1,4-dien-1-yl]butyl]-4-cyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide

C22H18N8 — CID 10620644

IUPAC[2-[4-[3,6-bis(cyanoimino)-4-methylcyclohexa-1,4-dien-1-yl]butyl]-4-cyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide
SMILESCC1=C/C(=N\C#N)C(CCCCC2=C/C(=N\C#N)C(C)=C/C2=N\C#N)=C/C1=N/C#N
InChIInChI=1S/C22H18N8/c1-15-7-21(29-13-25)17(9-19(15)27-11-23)5-3-4-6-18-10-20(28-12-24)16(2)8-22(18)30-14-26/h7-10H,3-6H2,1-2H3/b27-19-,28-20+,29-21+,30-22+
InChIKeyIGJOLSQDQQLEIB-GTTAPVPCSA-N
MW394.44 g/mol
LogP4.01
Rot. Bonds5

About [2-[4-[3,6-bis(cyanoimino)-4-methylcyclohexa-1,4-dien-1-yl]butyl]-4-cyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide

[2-[4-[3,6-bis(cyanoimino)-4-methylcyclohexa-1,4-dien-1-yl]butyl]-4-cyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide (PubChem CID 10620644) has the molecular formula C22H18N8 and a molecular weight of 394.44 g/mol. Its IUPAC name is [2-[4-[3,6-bis(cyanoimino)-4-methylcyclohexa-1,4-dien-1-yl]butyl]-4-cyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide.

Molecular Properties

Compound Name[2-[4-[3,6-bis(cyanoimino)-4-methylcyclohexa-1,4-dien-1-yl]butyl]-4-cyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide
PubChem CID10620644
Molecular FormulaC22H18N8
Molecular Weight394.44 g/mol
Exact Mass394.17
IUPAC Name[2-[4-[3,6-bis(cyanoimino)-4-methylcyclohexa-1,4-dien-1-yl]butyl]-4-cyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide
SMILESCC1=C/C(=N\C#N)C(CCCCC2=C/C(=N\C#N)C(C)=C/C2=N\C#N)=C/C1=N/C#N
InChIInChI=1S/C22H18N8/c1-15-7-21(29-13-25)17(9-19(15)27-11-23)5-3-4-6-18-10-20(28-12-24)16(2)8-22(18)30-14-26/h7-10H,3-6H2,1-2H3/b27-19-,28-20+,29-21+,30-22+
InChIKeyIGJOLSQDQQLEIB-GTTAPVPCSA-N
XLogP4.01
TPSA144.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [2-[4-[3,6-bis(cyanoimino)-4-methylcyclohexa-1,4-dien-1-yl]butyl]-4-cyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide?
The IUPAC name of [2-[4-[3,6-bis(cyanoimino)-4-methylcyclohexa-1,4-dien-1-yl]butyl]-4-cyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide (CID 10620644) is [2-[4-[3,6-bis(cyanoimino)-4-methylcyclohexa-1,4-dien-1-yl]butyl]-4-cyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide.
What is the SMILES notation for [2-[4-[3,6-bis(cyanoimino)-4-methylcyclohexa-1,4-dien-1-yl]butyl]-4-cyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide?
The canonical SMILES for [2-[4-[3,6-bis(cyanoimino)-4-methylcyclohexa-1,4-dien-1-yl]butyl]-4-cyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide is CC1=C/C(=N\C#N)C(CCCCC2=C/C(=N\C#N)C(C)=C/C2=N\C#N)=C/C1=N/C#N.
What is the InChIKey of [2-[4-[3,6-bis(cyanoimino)-4-methylcyclohexa-1,4-dien-1-yl]butyl]-4-cyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide?
The InChIKey is IGJOLSQDQQLEIB-GTTAPVPCSA-N. The full InChI is InChI=1S/C22H18N8/c1-15-7-21(29-13-25)17(9-19(15)27-11-23)5-3-4-6-18-10-20(28-12-24)16(2)8-22(18)30-14-26/h7-10H,3-6H2,1-2H3/b27-19-,28-20+,29-21+,30-22+.
What are the key properties of [2-[4-[3,6-bis(cyanoimino)-4-methylcyclohexa-1,4-dien-1-yl]butyl]-4-cyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide?
[2-[4-[3,6-bis(cyanoimino)-4-methylcyclohexa-1,4-dien-1-yl]butyl]-4-cyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide has a molecular weight of 394.44 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[3,6-bis(cyanoimino)-4-methylcyclohexa-1,4-dien-1-yl]butyl]-4-cyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide is sourced from PubChem (CID 10620644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).