3-[4-[7-[1-[2-(2-methoxyethoxy)ethyl]pyridin-1-ium-4-yl]-3,9-dipyridin-4-yldecan-5-yl]pyridin-1-ium-1-yl]propane-1-sulfonate chloride

C38H51ClN4O5S — CID 159166280

IUPAC3-[4-[7-[1-[2-(2-methoxyethoxy)ethyl]pyridin-1-ium-4-yl]-3,9-dipyridin-4-yldecan-5-yl]pyridin-1-ium-1-yl]propane-1-sulfonate chloride
SMILESCCC(CC(CC(CC(C)c1ccncc1)c1cc[n+](CCOCCOC)cc1)c1cc[n+](CCCS(=O)(=O)[O-])cc1)c1ccncc1.[Cl-]
InChIInChI=1S/C38H51N4O5S.ClH/c1-4-32(34-8-16-40-17-9-34)29-38(36-10-19-41(20-11-36)18-5-27-48(43,44)45)30-37(28-31(2)33-6-14-39-15-7-33)35-12-21-42(22-13-35)23-24-47-26-25-46-3;/h6-17,19-22,31-32,37-38H,4-5,18,23-30H2,1-3H3;1H/q+1;/p-1
InChIKeyYUILJHSGSZAFKV-UHFFFAOYSA-M
MW711.37 g/mol
LogP2.69
Rot. Bonds21

About 3-[4-[7-[1-[2-(2-methoxyethoxy)ethyl]pyridin-1-ium-4-yl]-3,9-dipyridin-4-yldecan-5-yl]pyridin-1-ium-1-yl]propane-1-sulfonate chloride

3-[4-[7-[1-[2-(2-methoxyethoxy)ethyl]pyridin-1-ium-4-yl]-3,9-dipyridin-4-yldecan-5-yl]pyridin-1-ium-1-yl]propane-1-sulfonate chloride (PubChem CID 159166280) has the molecular formula C38H51ClN4O5S and a molecular weight of 711.37 g/mol. Its IUPAC name is 3-[4-[7-[1-[2-(2-methoxyethoxy)ethyl]pyridin-1-ium-4-yl]-3,9-dipyridin-4-yldecan-5-yl]pyridin-1-ium-1-yl]propane-1-sulfonate chloride.

Molecular Properties

Compound Name3-[4-[7-[1-[2-(2-methoxyethoxy)ethyl]pyridin-1-ium-4-yl]-3,9-dipyridin-4-yldecan-5-yl]pyridin-1-ium-1-yl]propane-1-sulfonate chloride
PubChem CID159166280
Molecular FormulaC38H51ClN4O5S
Molecular Weight711.37 g/mol
Exact Mass710.33
IUPAC Name3-[4-[7-[1-[2-(2-methoxyethoxy)ethyl]pyridin-1-ium-4-yl]-3,9-dipyridin-4-yldecan-5-yl]pyridin-1-ium-1-yl]propane-1-sulfonate chloride
SMILESCCC(CC(CC(CC(C)c1ccncc1)c1cc[n+](CCOCCOC)cc1)c1cc[n+](CCCS(=O)(=O)[O-])cc1)c1ccncc1.[Cl-]
InChIInChI=1S/C38H51N4O5S.ClH/c1-4-32(34-8-16-40-17-9-34)29-38(36-10-19-41(20-11-36)18-5-27-48(43,44)45)30-37(28-31(2)33-6-14-39-15-7-33)35-12-21-42(22-13-35)23-24-47-26-25-46-3;/h6-17,19-22,31-32,37-38H,4-5,18,23-30H2,1-3H3;1H/q+1;/p-1
InChIKeyYUILJHSGSZAFKV-UHFFFAOYSA-M
XLogP2.69
TPSA109.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.37
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-[1-[2-(2-methoxyethoxy)ethyl]pyridin-1-ium-4-yl]-3,9-dipyridin-4-yldecan-5-yl]pyridin-1-ium-1-yl]propane-1-sulfonate chloride?
The IUPAC name of 3-[4-[7-[1-[2-(2-methoxyethoxy)ethyl]pyridin-1-ium-4-yl]-3,9-dipyridin-4-yldecan-5-yl]pyridin-1-ium-1-yl]propane-1-sulfonate chloride (CID 159166280) is 3-[4-[7-[1-[2-(2-methoxyethoxy)ethyl]pyridin-1-ium-4-yl]-3,9-dipyridin-4-yldecan-5-yl]pyridin-1-ium-1-yl]propane-1-sulfonate chloride.
What is the SMILES notation for 3-[4-[7-[1-[2-(2-methoxyethoxy)ethyl]pyridin-1-ium-4-yl]-3,9-dipyridin-4-yldecan-5-yl]pyridin-1-ium-1-yl]propane-1-sulfonate chloride?
The canonical SMILES for 3-[4-[7-[1-[2-(2-methoxyethoxy)ethyl]pyridin-1-ium-4-yl]-3,9-dipyridin-4-yldecan-5-yl]pyridin-1-ium-1-yl]propane-1-sulfonate chloride is CCC(CC(CC(CC(C)c1ccncc1)c1cc[n+](CCOCCOC)cc1)c1cc[n+](CCCS(=O)(=O)[O-])cc1)c1ccncc1.[Cl-].
What is the InChIKey of 3-[4-[7-[1-[2-(2-methoxyethoxy)ethyl]pyridin-1-ium-4-yl]-3,9-dipyridin-4-yldecan-5-yl]pyridin-1-ium-1-yl]propane-1-sulfonate chloride?
The InChIKey is YUILJHSGSZAFKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H51N4O5S.ClH/c1-4-32(34-8-16-40-17-9-34)29-38(36-10-19-41(20-11-36)18-5-27-48(43,44)45)30-37(28-31(2)33-6-14-39-15-7-33)35-12-21-42(22-13-35)23-24-47-26-25-46-3;/h6-17,19-22,31-32,37-38H,4-5,18,23-30H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-[4-[7-[1-[2-(2-methoxyethoxy)ethyl]pyridin-1-ium-4-yl]-3,9-dipyridin-4-yldecan-5-yl]pyridin-1-ium-1-yl]propane-1-sulfonate chloride?
3-[4-[7-[1-[2-(2-methoxyethoxy)ethyl]pyridin-1-ium-4-yl]-3,9-dipyridin-4-yldecan-5-yl]pyridin-1-ium-1-yl]propane-1-sulfonate chloride has a molecular weight of 711.37 g/mol, XLogP of 2.69, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7-[1-[2-(2-methoxyethoxy)ethyl]pyridin-1-ium-4-yl]-3,9-dipyridin-4-yldecan-5-yl]pyridin-1-ium-1-yl]propane-1-sulfonate chloride is sourced from PubChem (CID 159166280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).