triethoxy-[9-[2-[4-[9-(triethoxy-λ4-sulfanyl)nonyl]-2-pyridinyl]-4-pyridinyl]nonyl]-λ4-sulfane

C40H72N2O6S2 — CID 142565663

IUPACtriethoxy-[9-[2-[4-[9-(triethoxy-λ4-sulfanyl)nonyl]-2-pyridinyl]-4-pyridinyl]nonyl]-λ4-sulfane
SMILESCCOS(CCCCCCCCCc1ccnc(-c2cc(CCCCCCCCCS(OCC)(OCC)OCC)ccn2)c1)(OCC)OCC
InChIInChI=1S/C40H72N2O6S2/c1-7-43-49(44-8-2,45-9-3)33-25-21-17-13-15-19-23-27-37-29-31-41-39(35-37)40-36-38(30-32-42-40)28-24-20-16-14-18-22-26-34-50(46-10-4,47-11-5)48-12-6/h29-32,35-36H,7-28,33-34H2,1-6H3
InChIKeyDDTUGAIWSGCYQO-UHFFFAOYSA-N
MW741.16 g/mol
LogP12.01
Rot. Bonds33

About triethoxy-[9-[2-[4-[9-(triethoxy-λ4-sulfanyl)nonyl]-2-pyridinyl]-4-pyridinyl]nonyl]-λ4-sulfane

triethoxy-[9-[2-[4-[9-(triethoxy-λ4-sulfanyl)nonyl]-2-pyridinyl]-4-pyridinyl]nonyl]-λ4-sulfane (PubChem CID 142565663) has the molecular formula C40H72N2O6S2 and a molecular weight of 741.16 g/mol. Its IUPAC name is triethoxy-[9-[2-[4-[9-(triethoxy-λ4-sulfanyl)nonyl]-2-pyridinyl]-4-pyridinyl]nonyl]-λ4-sulfane.

Molecular Properties

Compound Nametriethoxy-[9-[2-[4-[9-(triethoxy-λ4-sulfanyl)nonyl]-2-pyridinyl]-4-pyridinyl]nonyl]-λ4-sulfane
PubChem CID142565663
Molecular FormulaC40H72N2O6S2
Molecular Weight741.16 g/mol
Exact Mass740.48
IUPAC Nametriethoxy-[9-[2-[4-[9-(triethoxy-λ4-sulfanyl)nonyl]-2-pyridinyl]-4-pyridinyl]nonyl]-λ4-sulfane
SMILESCCOS(CCCCCCCCCc1ccnc(-c2cc(CCCCCCCCCS(OCC)(OCC)OCC)ccn2)c1)(OCC)OCC
InChIInChI=1S/C40H72N2O6S2/c1-7-43-49(44-8-2,45-9-3)33-25-21-17-13-15-19-23-27-37-29-31-41-39(35-37)40-36-38(30-32-42-40)28-24-20-16-14-18-22-26-34-50(46-10-4,47-11-5)48-12-6/h29-32,35-36H,7-28,33-34H2,1-6H3
InChIKeyDDTUGAIWSGCYQO-UHFFFAOYSA-N
XLogP12.01
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.16
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of triethoxy-[9-[2-[4-[9-(triethoxy-λ4-sulfanyl)nonyl]-2-pyridinyl]-4-pyridinyl]nonyl]-λ4-sulfane?
The IUPAC name of triethoxy-[9-[2-[4-[9-(triethoxy-λ4-sulfanyl)nonyl]-2-pyridinyl]-4-pyridinyl]nonyl]-λ4-sulfane (CID 142565663) is triethoxy-[9-[2-[4-[9-(triethoxy-λ4-sulfanyl)nonyl]-2-pyridinyl]-4-pyridinyl]nonyl]-λ4-sulfane.
What is the SMILES notation for triethoxy-[9-[2-[4-[9-(triethoxy-λ4-sulfanyl)nonyl]-2-pyridinyl]-4-pyridinyl]nonyl]-λ4-sulfane?
The canonical SMILES for triethoxy-[9-[2-[4-[9-(triethoxy-λ4-sulfanyl)nonyl]-2-pyridinyl]-4-pyridinyl]nonyl]-λ4-sulfane is CCOS(CCCCCCCCCc1ccnc(-c2cc(CCCCCCCCCS(OCC)(OCC)OCC)ccn2)c1)(OCC)OCC.
What is the InChIKey of triethoxy-[9-[2-[4-[9-(triethoxy-λ4-sulfanyl)nonyl]-2-pyridinyl]-4-pyridinyl]nonyl]-λ4-sulfane?
The InChIKey is DDTUGAIWSGCYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H72N2O6S2/c1-7-43-49(44-8-2,45-9-3)33-25-21-17-13-15-19-23-27-37-29-31-41-39(35-37)40-36-38(30-32-42-40)28-24-20-16-14-18-22-26-34-50(46-10-4,47-11-5)48-12-6/h29-32,35-36H,7-28,33-34H2,1-6H3.
What are the key properties of triethoxy-[9-[2-[4-[9-(triethoxy-λ4-sulfanyl)nonyl]-2-pyridinyl]-4-pyridinyl]nonyl]-λ4-sulfane?
triethoxy-[9-[2-[4-[9-(triethoxy-λ4-sulfanyl)nonyl]-2-pyridinyl]-4-pyridinyl]nonyl]-λ4-sulfane has a molecular weight of 741.16 g/mol, XLogP of 12.01, 33 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethoxy-[9-[2-[4-[9-(triethoxy-λ4-sulfanyl)nonyl]-2-pyridinyl]-4-pyridinyl]nonyl]-λ4-sulfane is sourced from PubChem (CID 142565663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).