3-[4-[(E)-2-[5-[5-(diethylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide

C28H41Br2N3S2 — CID 157341334

IUPAC3-[4-[(E)-2-[5-[5-(diethylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide
SMILESCCN(CC)c1ccc(-c2ccc(/C=C/c3cc[n+](CCC[N+](CC)(CC)CC)cc3)s2)s1.[Br-].[Br-]
InChIInChI=1S/C28H41N3S2.2BrH/c1-6-30(7-2)28-17-16-27(33-28)26-15-14-25(32-26)13-12-24-18-21-29(22-19-24)20-11-23-31(8-3,9-4)10-5;;/h12-19,21-22H,6-11,20,23H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyVQOKNFGQBZYYLW-UHFFFAOYSA-L
MW643.60 g/mol
LogP1.06
Rot. Bonds13

About 3-[4-[(E)-2-[5-[5-(diethylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide

3-[4-[(E)-2-[5-[5-(diethylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide (PubChem CID 157341334) has the molecular formula C28H41Br2N3S2 and a molecular weight of 643.60 g/mol. Its IUPAC name is 3-[4-[(E)-2-[5-[5-(diethylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide.

Molecular Properties

Compound Name3-[4-[(E)-2-[5-[5-(diethylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide
PubChem CID157341334
Molecular FormulaC28H41Br2N3S2
Molecular Weight643.60 g/mol
Exact Mass641.11
IUPAC Name3-[4-[(E)-2-[5-[5-(diethylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide
SMILESCCN(CC)c1ccc(-c2ccc(/C=C/c3cc[n+](CCC[N+](CC)(CC)CC)cc3)s2)s1.[Br-].[Br-]
InChIInChI=1S/C28H41N3S2.2BrH/c1-6-30(7-2)28-17-16-27(33-28)26-15-14-25(32-26)13-12-24-18-21-29(22-19-24)20-11-23-31(8-3,9-4)10-5;;/h12-19,21-22H,6-11,20,23H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyVQOKNFGQBZYYLW-UHFFFAOYSA-L
XLogP1.06
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.60
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-[5-[5-(diethylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide?
The IUPAC name of 3-[4-[(E)-2-[5-[5-(diethylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide (CID 157341334) is 3-[4-[(E)-2-[5-[5-(diethylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide.
What is the SMILES notation for 3-[4-[(E)-2-[5-[5-(diethylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide?
The canonical SMILES for 3-[4-[(E)-2-[5-[5-(diethylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide is CCN(CC)c1ccc(-c2ccc(/C=C/c3cc[n+](CCC[N+](CC)(CC)CC)cc3)s2)s1.[Br-].[Br-].
What is the InChIKey of 3-[4-[(E)-2-[5-[5-(diethylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide?
The InChIKey is VQOKNFGQBZYYLW-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H41N3S2.2BrH/c1-6-30(7-2)28-17-16-27(33-28)26-15-14-25(32-26)13-12-24-18-21-29(22-19-24)20-11-23-31(8-3,9-4)10-5;;/h12-19,21-22H,6-11,20,23H2,1-5H3;2*1H/q+2;;/p-2.
What are the key properties of 3-[4-[(E)-2-[5-[5-(diethylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide?
3-[4-[(E)-2-[5-[5-(diethylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide has a molecular weight of 643.60 g/mol, XLogP of 1.06, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-[5-[5-(diethylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide is sourced from PubChem (CID 157341334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).