2-[1-[[3-cyano-8-methyl-3-(5-methylhexyl)nonan-2-yl]diazenyl]ethyl]-7-methyl-2-(5-methylhexyl)octanenitrile

C36H68N4 — CID 156698113

IUPAC2-[1-[[3-cyano-8-methyl-3-(5-methylhexyl)nonan-2-yl]diazenyl]ethyl]-7-methyl-2-(5-methylhexyl)octanenitrile
SMILESCC(C)CCCCC(C#N)(CCCCC(C)C)C(C)/N=N/C(C)C(C#N)(CCCCC(C)C)CCCCC(C)C
InChIInChI=1S/C36H68N4/c1-29(2)19-11-15-23-35(27-37,24-16-12-20-30(3)4)33(9)39-40-34(10)36(28-38,25-17-13-21-31(5)6)26-18-14-22-32(7)8/h29-34H,11-26H2,1-10H3/b40-39+
InChIKeyHKDYQLUUYMGQHJ-XQQUEIPISA-N
MW556.97 g/mol
LogP12.10
Rot. Bonds24

About 2-[1-[[3-cyano-8-methyl-3-(5-methylhexyl)nonan-2-yl]diazenyl]ethyl]-7-methyl-2-(5-methylhexyl)octanenitrile

2-[1-[[3-cyano-8-methyl-3-(5-methylhexyl)nonan-2-yl]diazenyl]ethyl]-7-methyl-2-(5-methylhexyl)octanenitrile (PubChem CID 156698113) has the molecular formula C36H68N4 and a molecular weight of 556.97 g/mol. Its IUPAC name is 2-[1-[[3-cyano-8-methyl-3-(5-methylhexyl)nonan-2-yl]diazenyl]ethyl]-7-methyl-2-(5-methylhexyl)octanenitrile.

Molecular Properties

Compound Name2-[1-[[3-cyano-8-methyl-3-(5-methylhexyl)nonan-2-yl]diazenyl]ethyl]-7-methyl-2-(5-methylhexyl)octanenitrile
PubChem CID156698113
Molecular FormulaC36H68N4
Molecular Weight556.97 g/mol
Exact Mass556.54
IUPAC Name2-[1-[[3-cyano-8-methyl-3-(5-methylhexyl)nonan-2-yl]diazenyl]ethyl]-7-methyl-2-(5-methylhexyl)octanenitrile
SMILESCC(C)CCCCC(C#N)(CCCCC(C)C)C(C)/N=N/C(C)C(C#N)(CCCCC(C)C)CCCCC(C)C
InChIInChI=1S/C36H68N4/c1-29(2)19-11-15-23-35(27-37,24-16-12-20-30(3)4)33(9)39-40-34(10)36(28-38,25-17-13-21-31(5)6)26-18-14-22-32(7)8/h29-34H,11-26H2,1-10H3/b40-39+
InChIKeyHKDYQLUUYMGQHJ-XQQUEIPISA-N
XLogP12.10
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.97
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(6-cyano-6-hexyldodecan-5-yl)diazenyl]pentyl]-2-hexyloctanenitrile
CID 141423537
6-methylheptanenitrile
CID 22036153
2,22-dimethyltricosane
CID 58100191
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
Protein hydrolyzates, leather, reaction products with isostearoyl chloride
CID 90849558
2,2-bis(hydroxymethyl)-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol;phosphorous acid
CID 159512974
2-hydroxy-2,6,10,14-tetramethylpentadecanenitrile
CID 3268041
8-methyl-2,2-di(propan-2-yloxy)nonanoic acid
CID 151292134
2,2-dimethyl-5-(4-methylpentoxy)pentanenitrile
CID 65257380
tris(2,7-dimethyloctane);ethane;methane
CID 159869544
acetonitrile;2-methylheptane;propan-2-one
CID 174907692
2,2,7,13-tetramethyltetradecane
CID 164934007

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-cyano-8-methyl-3-(5-methylhexyl)nonan-2-yl]diazenyl]ethyl]-7-methyl-2-(5-methylhexyl)octanenitrile?
The IUPAC name of 2-[1-[[3-cyano-8-methyl-3-(5-methylhexyl)nonan-2-yl]diazenyl]ethyl]-7-methyl-2-(5-methylhexyl)octanenitrile (CID 156698113) is 2-[1-[[3-cyano-8-methyl-3-(5-methylhexyl)nonan-2-yl]diazenyl]ethyl]-7-methyl-2-(5-methylhexyl)octanenitrile.
What is the SMILES notation for 2-[1-[[3-cyano-8-methyl-3-(5-methylhexyl)nonan-2-yl]diazenyl]ethyl]-7-methyl-2-(5-methylhexyl)octanenitrile?
The canonical SMILES for 2-[1-[[3-cyano-8-methyl-3-(5-methylhexyl)nonan-2-yl]diazenyl]ethyl]-7-methyl-2-(5-methylhexyl)octanenitrile is CC(C)CCCCC(C#N)(CCCCC(C)C)C(C)/N=N/C(C)C(C#N)(CCCCC(C)C)CCCCC(C)C.
What is the InChIKey of 2-[1-[[3-cyano-8-methyl-3-(5-methylhexyl)nonan-2-yl]diazenyl]ethyl]-7-methyl-2-(5-methylhexyl)octanenitrile?
The InChIKey is HKDYQLUUYMGQHJ-XQQUEIPISA-N. The full InChI is InChI=1S/C36H68N4/c1-29(2)19-11-15-23-35(27-37,24-16-12-20-30(3)4)33(9)39-40-34(10)36(28-38,25-17-13-21-31(5)6)26-18-14-22-32(7)8/h29-34H,11-26H2,1-10H3/b40-39+.
What are the key properties of 2-[1-[[3-cyano-8-methyl-3-(5-methylhexyl)nonan-2-yl]diazenyl]ethyl]-7-methyl-2-(5-methylhexyl)octanenitrile?
2-[1-[[3-cyano-8-methyl-3-(5-methylhexyl)nonan-2-yl]diazenyl]ethyl]-7-methyl-2-(5-methylhexyl)octanenitrile has a molecular weight of 556.97 g/mol, XLogP of 12.10, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-cyano-8-methyl-3-(5-methylhexyl)nonan-2-yl]diazenyl]ethyl]-7-methyl-2-(5-methylhexyl)octanenitrile is sourced from PubChem (CID 156698113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).