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

C20H14N8 — CID 10595046

IUPAC[2-[4-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]butyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide
SMILESN#C/N=C1\C=C/C(=N\C#N)C(CCCCC2=C/C(=N/C#N)C=C/C2=N\C#N)=C1
InChIInChI=1S/C20H14N8/c21-11-25-17-5-7-19(27-13-23)15(9-17)3-1-2-4-16-10-18(26-12-22)6-8-20(16)28-14-24/h5-10H,1-4H2/b25-17+,26-18+,27-19+,28-20+
InChIKeyXMEIOSVBFMFBQD-SLTMLOGKSA-N
MW366.39 g/mol
LogP3.23
Rot. Bonds5

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

[2-[4-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]butyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide (PubChem CID 10595046) has the molecular formula C20H14N8 and a molecular weight of 366.39 g/mol. Its IUPAC name is [2-[4-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]butyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide.

Molecular Properties

Compound Name[2-[4-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]butyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide
PubChem CID10595046
Molecular FormulaC20H14N8
Molecular Weight366.39 g/mol
Exact Mass366.13
IUPAC Name[2-[4-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]butyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide
SMILESN#C/N=C1\C=C/C(=N\C#N)C(CCCCC2=C/C(=N/C#N)C=C/C2=N\C#N)=C1
InChIInChI=1S/C20H14N8/c21-11-25-17-5-7-19(27-13-23)15(9-17)3-1-2-4-16-10-18(26-12-22)6-8-20(16)28-14-24/h5-10H,1-4H2/b25-17+,26-18+,27-19+,28-20+
InChIKeyXMEIOSVBFMFBQD-SLTMLOGKSA-N
XLogP3.23
TPSA144.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.23
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)cyclohexa-1,4-dien-1-yl]butyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide?
The IUPAC name of [2-[4-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]butyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide (CID 10595046) is [2-[4-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]butyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide.
What is the SMILES notation for [2-[4-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]butyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide?
The canonical SMILES for [2-[4-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]butyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide is N#C/N=C1\C=C/C(=N\C#N)C(CCCCC2=C/C(=N/C#N)C=C/C2=N\C#N)=C1.
What is the InChIKey of [2-[4-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]butyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide?
The InChIKey is XMEIOSVBFMFBQD-SLTMLOGKSA-N. The full InChI is InChI=1S/C20H14N8/c21-11-25-17-5-7-19(27-13-23)15(9-17)3-1-2-4-16-10-18(26-12-22)6-8-20(16)28-14-24/h5-10H,1-4H2/b25-17+,26-18+,27-19+,28-20+.
What are the key properties of [2-[4-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]butyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide?
[2-[4-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]butyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide has a molecular weight of 366.39 g/mol, XLogP of 3.23, 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)cyclohexa-1,4-dien-1-yl]butyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide is sourced from PubChem (CID 10595046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).