4-[2,6-bis(4-butoxyphenyl)-4-pyridinyl]-N,N-dimethylaniline

C33H38N2O2 — CID 18004091

IUPAC4-[2,6-bis(4-butoxyphenyl)-4-pyridinyl]-N,N-dimethylaniline
SMILESCCCCOc1ccc(-c2cc(-c3ccc(N(C)C)cc3)cc(-c3ccc(OCCCC)cc3)n2)cc1
InChIInChI=1S/C33H38N2O2/c1-5-7-21-36-30-17-11-26(12-18-30)32-23-28(25-9-15-29(16-10-25)35(3)4)24-33(34-32)27-13-19-31(20-14-27)37-22-8-6-2/h9-20,23-24H,5-8,21-22H2,1-4H3
InChIKeyIMMITVHCYCDUPK-UHFFFAOYSA-N
MW494.68 g/mol
LogP8.51
Rot. Bonds12

About 4-[2,6-bis(4-butoxyphenyl)-4-pyridinyl]-N,N-dimethylaniline

4-[2,6-bis(4-butoxyphenyl)-4-pyridinyl]-N,N-dimethylaniline (PubChem CID 18004091) has the molecular formula C33H38N2O2 and a molecular weight of 494.68 g/mol. Its IUPAC name is 4-[2,6-bis(4-butoxyphenyl)-4-pyridinyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2,6-bis(4-butoxyphenyl)-4-pyridinyl]-N,N-dimethylaniline
PubChem CID18004091
Molecular FormulaC33H38N2O2
Molecular Weight494.68 g/mol
Exact Mass494.29
IUPAC Name4-[2,6-bis(4-butoxyphenyl)-4-pyridinyl]-N,N-dimethylaniline
SMILESCCCCOc1ccc(-c2cc(-c3ccc(N(C)C)cc3)cc(-c3ccc(OCCCC)cc3)n2)cc1
InChIInChI=1S/C33H38N2O2/c1-5-7-21-36-30-17-11-26(12-18-30)32-23-28(25-9-15-29(16-10-25)35(3)4)24-33(34-32)27-13-19-31(20-14-27)37-22-8-6-2/h9-20,23-24H,5-8,21-22H2,1-4H3
InChIKeyIMMITVHCYCDUPK-UHFFFAOYSA-N
XLogP8.51
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2,6-bis(4-butoxyphenyl)-4-pyridinyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2,6-bis(4-butoxyphenyl)-4-pyridinyl]-N,N-dimethylaniline (CID 18004091) is 4-[2,6-bis(4-butoxyphenyl)-4-pyridinyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2,6-bis(4-butoxyphenyl)-4-pyridinyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2,6-bis(4-butoxyphenyl)-4-pyridinyl]-N,N-dimethylaniline is CCCCOc1ccc(-c2cc(-c3ccc(N(C)C)cc3)cc(-c3ccc(OCCCC)cc3)n2)cc1.
What is the InChIKey of 4-[2,6-bis(4-butoxyphenyl)-4-pyridinyl]-N,N-dimethylaniline?
The InChIKey is IMMITVHCYCDUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O2/c1-5-7-21-36-30-17-11-26(12-18-30)32-23-28(25-9-15-29(16-10-25)35(3)4)24-33(34-32)27-13-19-31(20-14-27)37-22-8-6-2/h9-20,23-24H,5-8,21-22H2,1-4H3.
What are the key properties of 4-[2,6-bis(4-butoxyphenyl)-4-pyridinyl]-N,N-dimethylaniline?
4-[2,6-bis(4-butoxyphenyl)-4-pyridinyl]-N,N-dimethylaniline has a molecular weight of 494.68 g/mol, XLogP of 8.51, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-bis(4-butoxyphenyl)-4-pyridinyl]-N,N-dimethylaniline is sourced from PubChem (CID 18004091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).