4-[2-[1-[6-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline

C36H44N4+2 — CID 75984052

IUPAC4-[2-[1-[6-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C=Cc2cc[n+](CCCCCC[n+]3ccc(C=Cc4ccc(N(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H44N4/c1-37(2)35-17-13-31(14-18-35)9-11-33-21-27-39(28-22-33)25-7-5-6-8-26-40-29-23-34(24-30-40)12-10-32-15-19-36(20-16-32)38(3)4/h9-24,27-30H,5-8,25-26H2,1-4H3/q+2
InChIKeyLWOOVEJNKOZCDX-UHFFFAOYSA-N
MW532.78 g/mol
LogP6.99
Rot. Bonds13

About 4-[2-[1-[6-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline

4-[2-[1-[6-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline (PubChem CID 75984052) has the molecular formula C36H44N4+2 and a molecular weight of 532.78 g/mol. Its IUPAC name is 4-[2-[1-[6-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-[1-[6-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
PubChem CID75984052
Molecular FormulaC36H44N4+2
Molecular Weight532.78 g/mol
Exact Mass532.36
IUPAC Name4-[2-[1-[6-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C=Cc2cc[n+](CCCCCC[n+]3ccc(C=Cc4ccc(N(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H44N4/c1-37(2)35-17-13-31(14-18-35)9-11-33-21-27-39(28-22-33)25-7-5-6-8-26-40-29-23-34(24-30-40)12-10-32-15-19-36(20-16-32)38(3)4/h9-24,27-30H,5-8,25-26H2,1-4H3/q+2
InChIKeyLWOOVEJNKOZCDX-UHFFFAOYSA-N
XLogP6.99
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.78
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[6-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-[1-[6-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline (CID 75984052) is 4-[2-[1-[6-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-[1-[6-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-[1-[6-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(C=Cc2cc[n+](CCCCCC[n+]3ccc(C=Cc4ccc(N(C)C)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[2-[1-[6-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline?
The InChIKey is LWOOVEJNKOZCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4/c1-37(2)35-17-13-31(14-18-35)9-11-33-21-27-39(28-22-33)25-7-5-6-8-26-40-29-23-34(24-30-40)12-10-32-15-19-36(20-16-32)38(3)4/h9-24,27-30H,5-8,25-26H2,1-4H3/q+2.
What are the key properties of 4-[2-[1-[6-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline?
4-[2-[1-[6-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline has a molecular weight of 532.78 g/mol, XLogP of 6.99, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[6-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 75984052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).