3,6-bis[2-(1-methylpyridin-1-ium-4-yl)ethyl]-9H-carbazole

C28H29N3+2 — CID 102400568

IUPAC3,6-bis[2-(1-methylpyridin-1-ium-4-yl)ethyl]-9H-carbazole
SMILESC[n+]1ccc(CCc2ccc3[nH]c4ccc(CCc5cc[n+](C)cc5)cc4c3c2)cc1
InChIInChI=1S/C28H29N3/c1-30-15-11-21(12-16-30)3-5-23-7-9-27-25(19-23)26-20-24(8-10-28(26)29-27)6-4-22-13-17-31(2)18-14-22/h7-20,29H,3-6H2,1-2H3/q+2
InChIKeyHZFBUDRKBWVPPH-UHFFFAOYSA-N
MW407.56 g/mol
LogP4.54
Rot. Bonds6

About 3,6-bis[2-(1-methylpyridin-1-ium-4-yl)ethyl]-9H-carbazole

3,6-bis[2-(1-methylpyridin-1-ium-4-yl)ethyl]-9H-carbazole (PubChem CID 102400568) has the molecular formula C28H29N3+2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 3,6-bis[2-(1-methylpyridin-1-ium-4-yl)ethyl]-9H-carbazole.

Molecular Properties

Compound Name3,6-bis[2-(1-methylpyridin-1-ium-4-yl)ethyl]-9H-carbazole
PubChem CID102400568
Molecular FormulaC28H29N3+2
Molecular Weight407.56 g/mol
Exact Mass407.24
IUPAC Name3,6-bis[2-(1-methylpyridin-1-ium-4-yl)ethyl]-9H-carbazole
SMILESC[n+]1ccc(CCc2ccc3[nH]c4ccc(CCc5cc[n+](C)cc5)cc4c3c2)cc1
InChIInChI=1S/C28H29N3/c1-30-15-11-21(12-16-30)3-5-23-7-9-27-25(19-23)26-20-24(8-10-28(26)29-27)6-4-22-13-17-31(2)18-14-22/h7-20,29H,3-6H2,1-2H3/q+2
InChIKeyHZFBUDRKBWVPPH-UHFFFAOYSA-N
XLogP4.54
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.54
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-4-yl)ethyl]-9H-carbazole?
The IUPAC name of 3,6-bis[2-(1-methylpyridin-1-ium-4-yl)ethyl]-9H-carbazole (CID 102400568) is 3,6-bis[2-(1-methylpyridin-1-ium-4-yl)ethyl]-9H-carbazole.
What is the SMILES notation for 3,6-bis[2-(1-methylpyridin-1-ium-4-yl)ethyl]-9H-carbazole?
The canonical SMILES for 3,6-bis[2-(1-methylpyridin-1-ium-4-yl)ethyl]-9H-carbazole is C[n+]1ccc(CCc2ccc3[nH]c4ccc(CCc5cc[n+](C)cc5)cc4c3c2)cc1.
What is the InChIKey of 3,6-bis[2-(1-methylpyridin-1-ium-4-yl)ethyl]-9H-carbazole?
The InChIKey is HZFBUDRKBWVPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3/c1-30-15-11-21(12-16-30)3-5-23-7-9-27-25(19-23)26-20-24(8-10-28(26)29-27)6-4-22-13-17-31(2)18-14-22/h7-20,29H,3-6H2,1-2H3/q+2.
What are the key properties of 3,6-bis[2-(1-methylpyridin-1-ium-4-yl)ethyl]-9H-carbazole?
3,6-bis[2-(1-methylpyridin-1-ium-4-yl)ethyl]-9H-carbazole has a molecular weight of 407.56 g/mol, XLogP of 4.54, 6 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-4-yl)ethyl]-9H-carbazole is sourced from PubChem (CID 102400568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).