1-[2-[2-[2-[2-(3,4-dimethylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-3,4-dimethylpyridin-1-ium

C22H34N2O3+2 — CID 24742172

IUPAC1-[2-[2-[2-[2-(3,4-dimethylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-3,4-dimethylpyridin-1-ium
SMILESCc1cc[n+](CCOCCOCCOCC[n+]2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C22H34N2O3/c1-19-5-7-23(17-21(19)3)9-11-25-13-15-27-16-14-26-12-10-24-8-6-20(2)22(4)18-24/h5-8,17-18H,9-16H2,1-4H3/q+2
InChIKeyNXEQAMJZJZFEBN-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.25
Rot. Bonds12

About 1-[2-[2-[2-[2-(3,4-dimethylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-3,4-dimethylpyridin-1-ium

1-[2-[2-[2-[2-(3,4-dimethylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-3,4-dimethylpyridin-1-ium (PubChem CID 24742172) has the molecular formula C22H34N2O3+2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-(3,4-dimethylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-3,4-dimethylpyridin-1-ium.

Molecular Properties

Compound Name1-[2-[2-[2-[2-(3,4-dimethylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-3,4-dimethylpyridin-1-ium
PubChem CID24742172
Molecular FormulaC22H34N2O3+2
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Name1-[2-[2-[2-[2-(3,4-dimethylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-3,4-dimethylpyridin-1-ium
SMILESCc1cc[n+](CCOCCOCCOCC[n+]2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C22H34N2O3/c1-19-5-7-23(17-21(19)3)9-11-25-13-15-27-16-14-26-12-10-24-8-6-20(2)22(4)18-24/h5-8,17-18H,9-16H2,1-4H3/q+2
InChIKeyNXEQAMJZJZFEBN-UHFFFAOYSA-N
XLogP2.25
TPSA35.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[2-(3,4-dimethylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-3,4-dimethylpyridin-1-ium?
The IUPAC name of 1-[2-[2-[2-[2-(3,4-dimethylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-3,4-dimethylpyridin-1-ium (CID 24742172) is 1-[2-[2-[2-[2-(3,4-dimethylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-3,4-dimethylpyridin-1-ium.
What is the SMILES notation for 1-[2-[2-[2-[2-(3,4-dimethylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-3,4-dimethylpyridin-1-ium?
The canonical SMILES for 1-[2-[2-[2-[2-(3,4-dimethylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-3,4-dimethylpyridin-1-ium is Cc1cc[n+](CCOCCOCCOCC[n+]2ccc(C)c(C)c2)cc1C.
What is the InChIKey of 1-[2-[2-[2-[2-(3,4-dimethylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-3,4-dimethylpyridin-1-ium?
The InChIKey is NXEQAMJZJZFEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-19-5-7-23(17-21(19)3)9-11-25-13-15-27-16-14-26-12-10-24-8-6-20(2)22(4)18-24/h5-8,17-18H,9-16H2,1-4H3/q+2.
What are the key properties of 1-[2-[2-[2-[2-(3,4-dimethylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-3,4-dimethylpyridin-1-ium?
1-[2-[2-[2-[2-(3,4-dimethylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-3,4-dimethylpyridin-1-ium has a molecular weight of 374.53 g/mol, XLogP of 2.25, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[2-(3,4-dimethylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-3,4-dimethylpyridin-1-ium is sourced from PubChem (CID 24742172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).