17,21,25,29-tetramethyltetratriacontanenitrile

C38H75N — CID 527345

IUPAC17,21,25,29-tetramethyltetratriacontanenitrile
SMILESCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCCCCCCCCCCC#N
InChIInChI=1S/C38H75N/c1-6-7-20-26-35(2)28-23-30-37(4)32-25-33-38(5)31-24-29-36(3)27-21-18-16-14-12-10-8-9-11-13-15-17-19-22-34-39/h35-38H,6-33H2,1-5H3
InChIKeyBWXBVTOVNIYNMS-UHFFFAOYSA-N
MW546.03 g/mol
LogP14.00
Rot. Bonds31

About 17,21,25,29-tetramethyltetratriacontanenitrile

17,21,25,29-tetramethyltetratriacontanenitrile (PubChem CID 527345) has the molecular formula C38H75N and a molecular weight of 546.03 g/mol. Its IUPAC name is 17,21,25,29-tetramethyltetratriacontanenitrile.

Molecular Properties

Compound Name17,21,25,29-tetramethyltetratriacontanenitrile
PubChem CID527345
Molecular FormulaC38H75N
Molecular Weight546.03 g/mol
Exact Mass545.59
IUPAC Name17,21,25,29-tetramethyltetratriacontanenitrile
SMILESCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCCCCCCCCCCC#N
InChIInChI=1S/C38H75N/c1-6-7-20-26-35(2)28-23-30-37(4)32-25-33-38(5)31-24-29-36(3)27-21-18-16-14-12-10-8-9-11-13-15-17-19-22-34-39/h35-38H,6-33H2,1-5H3
InChIKeyBWXBVTOVNIYNMS-UHFFFAOYSA-N
XLogP14.00
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.03
LogP ≤ 514.00
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-tetramethyltetratriacontanenitrile?
The IUPAC name of 17,21,25,29-tetramethyltetratriacontanenitrile (CID 527345) is 17,21,25,29-tetramethyltetratriacontanenitrile.
What is the SMILES notation for 17,21,25,29-tetramethyltetratriacontanenitrile?
The canonical SMILES for 17,21,25,29-tetramethyltetratriacontanenitrile is CCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCCCCCCCCCCC#N.
What is the InChIKey of 17,21,25,29-tetramethyltetratriacontanenitrile?
The InChIKey is BWXBVTOVNIYNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H75N/c1-6-7-20-26-35(2)28-23-30-37(4)32-25-33-38(5)31-24-29-36(3)27-21-18-16-14-12-10-8-9-11-13-15-17-19-22-34-39/h35-38H,6-33H2,1-5H3.
What are the key properties of 17,21,25,29-tetramethyltetratriacontanenitrile?
17,21,25,29-tetramethyltetratriacontanenitrile has a molecular weight of 546.03 g/mol, XLogP of 14.00, 31 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17,21,25,29-tetramethyltetratriacontanenitrile is sourced from PubChem (CID 527345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).