3,6-bis[2-(1-methylpyridin-1-ium-2-yl)ethenyl]-9H-carbazole

C28H25N3+2 — CID 68576558

IUPAC3,6-bis[2-(1-methylpyridin-1-ium-2-yl)ethenyl]-9H-carbazole
SMILESC[n+]1ccccc1C=Cc1ccc2[nH]c3ccc(C=Cc4cccc[n+]4C)cc3c2c1
InChIInChI=1S/C28H24N3/c1-30-17-5-3-7-23(30)13-9-21-11-15-27-25(19-21)26-20-22(12-16-28(26)29-27)10-14-24-8-4-6-18-31(24)2/h3-20H,1-2H3/q+1/p+1
InChIKeyURVXOUXIKMCBNI-UHFFFAOYSA-O
MW403.53 g/mol
LogP5.31
Rot. Bonds4

About 3,6-bis[2-(1-methylpyridin-1-ium-2-yl)ethenyl]-9H-carbazole

3,6-bis[2-(1-methylpyridin-1-ium-2-yl)ethenyl]-9H-carbazole (PubChem CID 68576558) has the molecular formula C28H25N3+2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 3,6-bis[2-(1-methylpyridin-1-ium-2-yl)ethenyl]-9H-carbazole.

Molecular Properties

Compound Name3,6-bis[2-(1-methylpyridin-1-ium-2-yl)ethenyl]-9H-carbazole
PubChem CID68576558
Molecular FormulaC28H25N3+2
Molecular Weight403.53 g/mol
Exact Mass403.20
IUPAC Name3,6-bis[2-(1-methylpyridin-1-ium-2-yl)ethenyl]-9H-carbazole
SMILESC[n+]1ccccc1C=Cc1ccc2[nH]c3ccc(C=Cc4cccc[n+]4C)cc3c2c1
InChIInChI=1S/C28H24N3/c1-30-17-5-3-7-23(30)13-9-21-11-15-27-25(19-21)26-20-22(12-16-28(26)29-27)10-14-24-8-4-6-18-31(24)2/h3-20H,1-2H3/q+1/p+1
InChIKeyURVXOUXIKMCBNI-UHFFFAOYSA-O
XLogP5.31
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis[2-(1-methylpyridin-1-ium-2-yl)ethenyl]-9H-carbazole?
The IUPAC name of 3,6-bis[2-(1-methylpyridin-1-ium-2-yl)ethenyl]-9H-carbazole (CID 68576558) is 3,6-bis[2-(1-methylpyridin-1-ium-2-yl)ethenyl]-9H-carbazole.
What is the SMILES notation for 3,6-bis[2-(1-methylpyridin-1-ium-2-yl)ethenyl]-9H-carbazole?
The canonical SMILES for 3,6-bis[2-(1-methylpyridin-1-ium-2-yl)ethenyl]-9H-carbazole is C[n+]1ccccc1C=Cc1ccc2[nH]c3ccc(C=Cc4cccc[n+]4C)cc3c2c1.
What is the InChIKey of 3,6-bis[2-(1-methylpyridin-1-ium-2-yl)ethenyl]-9H-carbazole?
The InChIKey is URVXOUXIKMCBNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H24N3/c1-30-17-5-3-7-23(30)13-9-21-11-15-27-25(19-21)26-20-22(12-16-28(26)29-27)10-14-24-8-4-6-18-31(24)2/h3-20H,1-2H3/q+1/p+1.
What are the key properties of 3,6-bis[2-(1-methylpyridin-1-ium-2-yl)ethenyl]-9H-carbazole?
3,6-bis[2-(1-methylpyridin-1-ium-2-yl)ethenyl]-9H-carbazole has a molecular weight of 403.53 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[2-(1-methylpyridin-1-ium-2-yl)ethenyl]-9H-carbazole is sourced from PubChem (CID 68576558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).