4-(2-ethenyl-3-pyridinyl)-N,N-dioctylaniline

C29H44N2 — CID 67648598

IUPAC4-(2-ethenyl-3-pyridinyl)-N,N-dioctylaniline
SMILESC=Cc1ncccc1-c1ccc(N(CCCCCCCC)CCCCCCCC)cc1
InChIInChI=1S/C29H44N2/c1-4-7-9-11-13-15-24-31(25-16-14-12-10-8-5-2)27-21-19-26(20-22-27)28-18-17-23-30-29(28)6-3/h6,17-23H,3-5,7-16,24-25H2,1-2H3
InChIKeyJOFSZXYBTLCLBC-UHFFFAOYSA-N
MW420.69 g/mol
LogP8.92
Rot. Bonds17

About 4-(2-ethenyl-3-pyridinyl)-N,N-dioctylaniline

4-(2-ethenyl-3-pyridinyl)-N,N-dioctylaniline (PubChem CID 67648598) has the molecular formula C29H44N2 and a molecular weight of 420.69 g/mol. Its IUPAC name is 4-(2-ethenyl-3-pyridinyl)-N,N-dioctylaniline.

Molecular Properties

Compound Name4-(2-ethenyl-3-pyridinyl)-N,N-dioctylaniline
PubChem CID67648598
Molecular FormulaC29H44N2
Molecular Weight420.69 g/mol
Exact Mass420.35
IUPAC Name4-(2-ethenyl-3-pyridinyl)-N,N-dioctylaniline
SMILESC=Cc1ncccc1-c1ccc(N(CCCCCCCC)CCCCCCCC)cc1
InChIInChI=1S/C29H44N2/c1-4-7-9-11-13-15-24-31(25-16-14-12-10-8-5-2)27-21-19-26(20-22-27)28-18-17-23-30-29(28)6-3/h6,17-23H,3-5,7-16,24-25H2,1-2H3
InChIKeyJOFSZXYBTLCLBC-UHFFFAOYSA-N
XLogP8.92
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.69
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-(2-ethenyl-3-pyridinyl)-N,N-dioctylaniline?
The IUPAC name of 4-(2-ethenyl-3-pyridinyl)-N,N-dioctylaniline (CID 67648598) is 4-(2-ethenyl-3-pyridinyl)-N,N-dioctylaniline.
What is the SMILES notation for 4-(2-ethenyl-3-pyridinyl)-N,N-dioctylaniline?
The canonical SMILES for 4-(2-ethenyl-3-pyridinyl)-N,N-dioctylaniline is C=Cc1ncccc1-c1ccc(N(CCCCCCCC)CCCCCCCC)cc1.
What is the InChIKey of 4-(2-ethenyl-3-pyridinyl)-N,N-dioctylaniline?
The InChIKey is JOFSZXYBTLCLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2/c1-4-7-9-11-13-15-24-31(25-16-14-12-10-8-5-2)27-21-19-26(20-22-27)28-18-17-23-30-29(28)6-3/h6,17-23H,3-5,7-16,24-25H2,1-2H3.
What are the key properties of 4-(2-ethenyl-3-pyridinyl)-N,N-dioctylaniline?
4-(2-ethenyl-3-pyridinyl)-N,N-dioctylaniline has a molecular weight of 420.69 g/mol, XLogP of 8.92, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethenyl-3-pyridinyl)-N,N-dioctylaniline is sourced from PubChem (CID 67648598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).