1-[2-[4-[1-[2-(3,5-dimethylphenyl)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium

C29H34N3+3 — CID 177495576

IUPAC1-[2-[4-[1-[2-(3,5-dimethylphenyl)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium
SMILESCc1cc(C)cc(CC[n+]2ccc(-c3cc[n+](CC[n+]4cc(C)cc(C)c4)cc3)cc2)c1
InChIInChI=1S/C29H34N3/c1-23-17-24(2)20-27(19-23)5-10-30-11-6-28(7-12-30)29-8-13-31(14-9-29)15-16-32-21-25(3)18-26(4)22-32/h6-9,11-14,17-22H,5,10,15-16H2,1-4H3/q+3
InChIKeyQLRYLXCFZNKUAD-UHFFFAOYSA-N
MW424.61 g/mol
LogP4.39
Rot. Bonds7

About 1-[2-[4-[1-[2-(3,5-dimethylphenyl)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium

1-[2-[4-[1-[2-(3,5-dimethylphenyl)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium (PubChem CID 177495576) has the molecular formula C29H34N3+3 and a molecular weight of 424.61 g/mol. Its IUPAC name is 1-[2-[4-[1-[2-(3,5-dimethylphenyl)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium.

Molecular Properties

Compound Name1-[2-[4-[1-[2-(3,5-dimethylphenyl)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium
PubChem CID177495576
Molecular FormulaC29H34N3+3
Molecular Weight424.61 g/mol
Exact Mass424.27
IUPAC Name1-[2-[4-[1-[2-(3,5-dimethylphenyl)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium
SMILESCc1cc(C)cc(CC[n+]2ccc(-c3cc[n+](CC[n+]4cc(C)cc(C)c4)cc3)cc2)c1
InChIInChI=1S/C29H34N3/c1-23-17-24(2)20-27(19-23)5-10-30-11-6-28(7-12-30)29-8-13-31(14-9-29)15-16-32-21-25(3)18-26(4)22-32/h6-9,11-14,17-22H,5,10,15-16H2,1-4H3/q+3
InChIKeyQLRYLXCFZNKUAD-UHFFFAOYSA-N
XLogP4.39
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 54.39
H-Bond Donors ≤ 50
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 1-[2-[4-[1-[2-(3,5-dimethylphenyl)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium?
The IUPAC name of 1-[2-[4-[1-[2-(3,5-dimethylphenyl)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium (CID 177495576) is 1-[2-[4-[1-[2-(3,5-dimethylphenyl)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium.
What is the SMILES notation for 1-[2-[4-[1-[2-(3,5-dimethylphenyl)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium?
The canonical SMILES for 1-[2-[4-[1-[2-(3,5-dimethylphenyl)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium is Cc1cc(C)cc(CC[n+]2ccc(-c3cc[n+](CC[n+]4cc(C)cc(C)c4)cc3)cc2)c1.
What is the InChIKey of 1-[2-[4-[1-[2-(3,5-dimethylphenyl)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium?
The InChIKey is QLRYLXCFZNKUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N3/c1-23-17-24(2)20-27(19-23)5-10-30-11-6-28(7-12-30)29-8-13-31(14-9-29)15-16-32-21-25(3)18-26(4)22-32/h6-9,11-14,17-22H,5,10,15-16H2,1-4H3/q+3.
What are the key properties of 1-[2-[4-[1-[2-(3,5-dimethylphenyl)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium?
1-[2-[4-[1-[2-(3,5-dimethylphenyl)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium has a molecular weight of 424.61 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[1-[2-(3,5-dimethylphenyl)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium is sourced from PubChem (CID 177495576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).