3-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide

C30H49Br2N3 — CID 6508724

IUPAC3-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide
SMILESCCCCN(CCCC)c1ccc(/C=C/c2cc[n+](CCC[N+](CC)(CC)CC)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C30H49N3.2BrH/c1-6-11-23-32(24-12-7-2)30-18-16-28(17-19-30)14-15-29-20-25-31(26-21-29)22-13-27-33(8-3,9-4)10-5;;/h14-21,25-26H,6-13,22-24,27H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyVZUVCAGXYLMFEC-UHFFFAOYSA-L
MW611.55 g/mol
LogP0.83
Rot. Bonds16

About 3-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide

3-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide (PubChem CID 6508724) has the molecular formula C30H49Br2N3 and a molecular weight of 611.55 g/mol. Its IUPAC name is 3-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide.

Molecular Properties

Compound Name3-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide
PubChem CID6508724
Molecular FormulaC30H49Br2N3
Molecular Weight611.55 g/mol
Exact Mass609.23
IUPAC Name3-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide
SMILESCCCCN(CCCC)c1ccc(/C=C/c2cc[n+](CCC[N+](CC)(CC)CC)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C30H49N3.2BrH/c1-6-11-23-32(24-12-7-2)30-18-16-28(17-19-30)14-15-29-20-25-31(26-21-29)22-13-27-33(8-3,9-4)10-5;;/h14-21,25-26H,6-13,22-24,27H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyVZUVCAGXYLMFEC-UHFFFAOYSA-L
XLogP0.83
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.55
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 89594
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3-(1-Methylpyrrolidin-2-yl)pyridine
CID 942
Pheniramine
CID 4761
Paraquat
CID 15939
Triprolidine Hydrochloride Anhydrous
CID 5702129
5-Ethyl-2-methylpyridine
CID 7728
4-Phenylpyridine
CID 13651
2-(3-Phenylpropyl)Pyridine
CID 459494
Lauryl Isoquinolinium Bromide
CID 7132

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide?
The IUPAC name of 3-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide (CID 6508724) is 3-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide.
What is the SMILES notation for 3-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide?
The canonical SMILES for 3-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide is CCCCN(CCCC)c1ccc(/C=C/c2cc[n+](CCC[N+](CC)(CC)CC)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 3-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide?
The InChIKey is VZUVCAGXYLMFEC-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H49N3.2BrH/c1-6-11-23-32(24-12-7-2)30-18-16-28(17-19-30)14-15-29-20-25-31(26-21-29)22-13-27-33(8-3,9-4)10-5;;/h14-21,25-26H,6-13,22-24,27H2,1-5H3;2*1H/q+2;;/p-2.
What are the key properties of 3-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide?
3-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide has a molecular weight of 611.55 g/mol, XLogP of 0.83, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide is sourced from PubChem (CID 6508724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).