17,21,25,29-tetramethylhexatriacontanenitrile

C40H79N — CID 527347

IUPAC17,21,25,29-tetramethylhexatriacontanenitrile
SMILESCCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCCCCCCCCCCC#N
InChIInChI=1S/C40H79N/c1-6-7-8-19-22-28-37(2)30-25-32-39(4)34-27-35-40(5)33-26-31-38(3)29-23-20-17-15-13-11-9-10-12-14-16-18-21-24-36-41/h37-40H,6-35H2,1-5H3
InChIKeyBCHKRABWCXVGKY-UHFFFAOYSA-N
MW574.08 g/mol
LogP14.78
Rot. Bonds33

About 17,21,25,29-tetramethylhexatriacontanenitrile

17,21,25,29-tetramethylhexatriacontanenitrile (PubChem CID 527347) has the molecular formula C40H79N and a molecular weight of 574.08 g/mol. Its IUPAC name is 17,21,25,29-tetramethylhexatriacontanenitrile.

Molecular Properties

Compound Name17,21,25,29-tetramethylhexatriacontanenitrile
PubChem CID527347
Molecular FormulaC40H79N
Molecular Weight574.08 g/mol
Exact Mass573.62
IUPAC Name17,21,25,29-tetramethylhexatriacontanenitrile
SMILESCCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCCCCCCCCCCC#N
InChIInChI=1S/C40H79N/c1-6-7-8-19-22-28-37(2)30-25-32-39(4)34-27-35-40(5)33-26-31-38(3)29-23-20-17-15-13-11-9-10-12-14-16-18-21-24-36-41/h37-40H,6-35H2,1-5H3
InChIKeyBCHKRABWCXVGKY-UHFFFAOYSA-N
XLogP14.78
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.08
LogP ≤ 514.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 17,21,25,29-tetramethylhexatriacontanenitrile?
The IUPAC name of 17,21,25,29-tetramethylhexatriacontanenitrile (CID 527347) is 17,21,25,29-tetramethylhexatriacontanenitrile.
What is the SMILES notation for 17,21,25,29-tetramethylhexatriacontanenitrile?
The canonical SMILES for 17,21,25,29-tetramethylhexatriacontanenitrile is CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCCCCCCCCCCC#N.
What is the InChIKey of 17,21,25,29-tetramethylhexatriacontanenitrile?
The InChIKey is BCHKRABWCXVGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H79N/c1-6-7-8-19-22-28-37(2)30-25-32-39(4)34-27-35-40(5)33-26-31-38(3)29-23-20-17-15-13-11-9-10-12-14-16-18-21-24-36-41/h37-40H,6-35H2,1-5H3.
What are the key properties of 17,21,25,29-tetramethylhexatriacontanenitrile?
17,21,25,29-tetramethylhexatriacontanenitrile has a molecular weight of 574.08 g/mol, XLogP of 14.78, 33 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17,21,25,29-tetramethylhexatriacontanenitrile is sourced from PubChem (CID 527347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).