1-[3-[3-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]phenyl]propyl]-3,5-dimethylpyridin-1-ium

C26H34N2+2 — CID 69030085

IUPAC1-[3-[3-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]phenyl]propyl]-3,5-dimethylpyridin-1-ium
SMILESCc1cc(C)c[n+](CCCc2cccc(CCC[n+]3cc(C)cc(C)c3)c2)c1
InChIInChI=1S/C26H34N2/c1-21-14-22(2)18-27(17-21)12-6-10-25-8-5-9-26(16-25)11-7-13-28-19-23(3)15-24(4)20-28/h5,8-9,14-20H,6-7,10-13H2,1-4H3/q+2
InChIKeyYSUXSDWDPCGYKQ-UHFFFAOYSA-N
MW374.57 g/mol
LogP4.76
Rot. Bonds8

About 1-[3-[3-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]phenyl]propyl]-3,5-dimethylpyridin-1-ium

1-[3-[3-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]phenyl]propyl]-3,5-dimethylpyridin-1-ium (PubChem CID 69030085) has the molecular formula C26H34N2+2 and a molecular weight of 374.57 g/mol. Its IUPAC name is 1-[3-[3-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]phenyl]propyl]-3,5-dimethylpyridin-1-ium.

Molecular Properties

Compound Name1-[3-[3-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]phenyl]propyl]-3,5-dimethylpyridin-1-ium
PubChem CID69030085
Molecular FormulaC26H34N2+2
Molecular Weight374.57 g/mol
Exact Mass374.27
IUPAC Name1-[3-[3-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]phenyl]propyl]-3,5-dimethylpyridin-1-ium
SMILESCc1cc(C)c[n+](CCCc2cccc(CCC[n+]3cc(C)cc(C)c3)c2)c1
InChIInChI=1S/C26H34N2/c1-21-14-22(2)18-27(17-21)12-6-10-25-8-5-9-26(16-25)11-7-13-28-19-23(3)15-24(4)20-28/h5,8-9,14-20H,6-7,10-13H2,1-4H3/q+2
InChIKeyYSUXSDWDPCGYKQ-UHFFFAOYSA-N
XLogP4.76
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.57
LogP ≤ 54.76
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-[3-[3-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]phenyl]propyl]-3,5-dimethylpyridin-1-ium?
The IUPAC name of 1-[3-[3-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]phenyl]propyl]-3,5-dimethylpyridin-1-ium (CID 69030085) is 1-[3-[3-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]phenyl]propyl]-3,5-dimethylpyridin-1-ium.
What is the SMILES notation for 1-[3-[3-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]phenyl]propyl]-3,5-dimethylpyridin-1-ium?
The canonical SMILES for 1-[3-[3-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]phenyl]propyl]-3,5-dimethylpyridin-1-ium is Cc1cc(C)c[n+](CCCc2cccc(CCC[n+]3cc(C)cc(C)c3)c2)c1.
What is the InChIKey of 1-[3-[3-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]phenyl]propyl]-3,5-dimethylpyridin-1-ium?
The InChIKey is YSUXSDWDPCGYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2/c1-21-14-22(2)18-27(17-21)12-6-10-25-8-5-9-26(16-25)11-7-13-28-19-23(3)15-24(4)20-28/h5,8-9,14-20H,6-7,10-13H2,1-4H3/q+2.
What are the key properties of 1-[3-[3-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]phenyl]propyl]-3,5-dimethylpyridin-1-ium?
1-[3-[3-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]phenyl]propyl]-3,5-dimethylpyridin-1-ium has a molecular weight of 374.57 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]phenyl]propyl]-3,5-dimethylpyridin-1-ium is sourced from PubChem (CID 69030085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).