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

C21H16N8 — CID 10547799

IUPAC[2-[3-[3,6-bis(cyanoimino)-4-methylcyclohexa-1,4-dien-1-yl]propyl]-4-cyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide
SMILESCC1=C/C(=N\C#N)C(CCCC2=C/C(=N\C#N)C(C)=C/C2=N\C#N)=C/C1=N/C#N
InChIInChI=1S/C21H16N8/c1-14-6-20(28-12-24)16(8-18(14)26-10-22)4-3-5-17-9-19(27-11-23)15(2)7-21(17)29-13-25/h6-9H,3-5H2,1-2H3/b26-18-,27-19+,28-20+,29-21+
InChIKeyNQOWTDSIUJGBKY-RYTPLGLASA-N
MW380.42 g/mol
LogP3.62
Rot. Bonds4

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

[2-[3-[3,6-bis(cyanoimino)-4-methylcyclohexa-1,4-dien-1-yl]propyl]-4-cyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide (PubChem CID 10547799) has the molecular formula C21H16N8 and a molecular weight of 380.42 g/mol. Its IUPAC name is [2-[3-[3,6-bis(cyanoimino)-4-methylcyclohexa-1,4-dien-1-yl]propyl]-4-cyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide.

Molecular Properties

Compound Name[2-[3-[3,6-bis(cyanoimino)-4-methylcyclohexa-1,4-dien-1-yl]propyl]-4-cyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide
PubChem CID10547799
Molecular FormulaC21H16N8
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name[2-[3-[3,6-bis(cyanoimino)-4-methylcyclohexa-1,4-dien-1-yl]propyl]-4-cyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide
SMILESCC1=C/C(=N\C#N)C(CCCC2=C/C(=N\C#N)C(C)=C/C2=N\C#N)=C/C1=N/C#N
InChIInChI=1S/C21H16N8/c1-14-6-20(28-12-24)16(8-18(14)26-10-22)4-3-5-17-9-19(27-11-23)15(2)7-21(17)29-13-25/h6-9H,3-5H2,1-2H3/b26-18-,27-19+,28-20+,29-21+
InChIKeyNQOWTDSIUJGBKY-RYTPLGLASA-N
XLogP3.62
TPSA144.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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-[3-[3,6-bis(cyanoimino)-4-methylcyclohexa-1,4-dien-1-yl]propyl]-4-cyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide?
The IUPAC name of [2-[3-[3,6-bis(cyanoimino)-4-methylcyclohexa-1,4-dien-1-yl]propyl]-4-cyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide (CID 10547799) is [2-[3-[3,6-bis(cyanoimino)-4-methylcyclohexa-1,4-dien-1-yl]propyl]-4-cyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide.
What is the SMILES notation for [2-[3-[3,6-bis(cyanoimino)-4-methylcyclohexa-1,4-dien-1-yl]propyl]-4-cyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide?
The canonical SMILES for [2-[3-[3,6-bis(cyanoimino)-4-methylcyclohexa-1,4-dien-1-yl]propyl]-4-cyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide is CC1=C/C(=N\C#N)C(CCCC2=C/C(=N\C#N)C(C)=C/C2=N\C#N)=C/C1=N/C#N.
What is the InChIKey of [2-[3-[3,6-bis(cyanoimino)-4-methylcyclohexa-1,4-dien-1-yl]propyl]-4-cyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide?
The InChIKey is NQOWTDSIUJGBKY-RYTPLGLASA-N. The full InChI is InChI=1S/C21H16N8/c1-14-6-20(28-12-24)16(8-18(14)26-10-22)4-3-5-17-9-19(27-11-23)15(2)7-21(17)29-13-25/h6-9H,3-5H2,1-2H3/b26-18-,27-19+,28-20+,29-21+.
What are the key properties of [2-[3-[3,6-bis(cyanoimino)-4-methylcyclohexa-1,4-dien-1-yl]propyl]-4-cyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide?
[2-[3-[3,6-bis(cyanoimino)-4-methylcyclohexa-1,4-dien-1-yl]propyl]-4-cyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide has a molecular weight of 380.42 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[3,6-bis(cyanoimino)-4-methylcyclohexa-1,4-dien-1-yl]propyl]-4-cyanoimino-5-methylcyclohexa-2,5-dien-1-ylidene]cyanamide is sourced from PubChem (CID 10547799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).