2-[1-[(6-cyano-6-hexyldodecan-5-yl)diazenyl]pentyl]-2-hexyloctanenitrile

C38H72N4 — CID 141423537

IUPAC2-[1-[(6-cyano-6-hexyldodecan-5-yl)diazenyl]pentyl]-2-hexyloctanenitrile
SMILESCCCCCCC(C#N)(CCCCCC)C(CCCC)/N=N/C(CCCC)C(C#N)(CCCCCC)CCCCCC
InChIInChI=1S/C38H72N4/c1-7-13-19-23-29-37(33-39,30-24-20-14-8-2)35(27-17-11-5)41-42-36(28-18-12-6)38(34-40,31-25-21-15-9-3)32-26-22-16-10-4/h35-36H,7-32H2,1-6H3/b42-41+
InChIKeyDRAINTPNXZHYLT-WQVHNPAPSA-N
MW585.02 g/mol
LogP13.46
Rot. Bonds30

About 2-[1-[(6-cyano-6-hexyldodecan-5-yl)diazenyl]pentyl]-2-hexyloctanenitrile

2-[1-[(6-cyano-6-hexyldodecan-5-yl)diazenyl]pentyl]-2-hexyloctanenitrile (PubChem CID 141423537) has the molecular formula C38H72N4 and a molecular weight of 585.02 g/mol. Its IUPAC name is 2-[1-[(6-cyano-6-hexyldodecan-5-yl)diazenyl]pentyl]-2-hexyloctanenitrile.

Molecular Properties

Compound Name2-[1-[(6-cyano-6-hexyldodecan-5-yl)diazenyl]pentyl]-2-hexyloctanenitrile
PubChem CID141423537
Molecular FormulaC38H72N4
Molecular Weight585.02 g/mol
Exact Mass584.58
IUPAC Name2-[1-[(6-cyano-6-hexyldodecan-5-yl)diazenyl]pentyl]-2-hexyloctanenitrile
SMILESCCCCCCC(C#N)(CCCCCC)C(CCCC)/N=N/C(CCCC)C(C#N)(CCCCCC)CCCCCC
InChIInChI=1S/C38H72N4/c1-7-13-19-23-29-37(33-39,30-24-20-14-8-2)35(27-17-11-5)41-42-36(28-18-12-6)38(34-40,31-25-21-15-9-3)32-26-22-16-10-4/h35-36H,7-32H2,1-6H3/b42-41+
InChIKeyDRAINTPNXZHYLT-WQVHNPAPSA-N
XLogP13.46
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.02
LogP ≤ 513.46
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

dodecane-5,5,6,6-tetracarbonitrile
CID 88846112
2-(1-cyanopentyldiazenyl)-2-methylheptanenitrile
CID 57303424
2-[1-[[3-cyano-8-methyl-3-(5-methylhexyl)nonan-2-yl]diazenyl]ethyl]-7-methyl-2-(5-methylhexyl)octanenitrile
CID 156698113
3,3-dichloro-2-hydroxyundecanenitrile
CID 11107813
2-acetyl-2-methyldecanenitrile
CID 65395667
2-cyano-2-methyldecanoic acid
CID 22420429
8,9-dibutylhexadecane
CID 530025
2-octyldodecanenitrile
CID 87721815
2-octadecylicosanenitrile
CID 89491101
boric acid;2-hexyl-2-methyloctanenitrile
CID 175281254
azane;9-butyl-8-chloro-8-heptylhexadecane
CID 88840241
6,6-diisocyanatopentadecane
CID 141432192

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-cyano-6-hexyldodecan-5-yl)diazenyl]pentyl]-2-hexyloctanenitrile?
The IUPAC name of 2-[1-[(6-cyano-6-hexyldodecan-5-yl)diazenyl]pentyl]-2-hexyloctanenitrile (CID 141423537) is 2-[1-[(6-cyano-6-hexyldodecan-5-yl)diazenyl]pentyl]-2-hexyloctanenitrile.
What is the SMILES notation for 2-[1-[(6-cyano-6-hexyldodecan-5-yl)diazenyl]pentyl]-2-hexyloctanenitrile?
The canonical SMILES for 2-[1-[(6-cyano-6-hexyldodecan-5-yl)diazenyl]pentyl]-2-hexyloctanenitrile is CCCCCCC(C#N)(CCCCCC)C(CCCC)/N=N/C(CCCC)C(C#N)(CCCCCC)CCCCCC.
What is the InChIKey of 2-[1-[(6-cyano-6-hexyldodecan-5-yl)diazenyl]pentyl]-2-hexyloctanenitrile?
The InChIKey is DRAINTPNXZHYLT-WQVHNPAPSA-N. The full InChI is InChI=1S/C38H72N4/c1-7-13-19-23-29-37(33-39,30-24-20-14-8-2)35(27-17-11-5)41-42-36(28-18-12-6)38(34-40,31-25-21-15-9-3)32-26-22-16-10-4/h35-36H,7-32H2,1-6H3/b42-41+.
What are the key properties of 2-[1-[(6-cyano-6-hexyldodecan-5-yl)diazenyl]pentyl]-2-hexyloctanenitrile?
2-[1-[(6-cyano-6-hexyldodecan-5-yl)diazenyl]pentyl]-2-hexyloctanenitrile has a molecular weight of 585.02 g/mol, XLogP of 13.46, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-cyano-6-hexyldodecan-5-yl)diazenyl]pentyl]-2-hexyloctanenitrile is sourced from PubChem (CID 141423537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).