4-[3-[2-(2-methoxyethoxy)ethoxy]propylamino]-4-(3-sulfanylpropyl)heptane-1,7-dithiol

C18H39NO3S3 — CID 91292873

IUPAC4-[3-[2-(2-methoxyethoxy)ethoxy]propylamino]-4-(3-sulfanylpropyl)heptane-1,7-dithiol
SMILESCOCCOCCOCCCNC(CCCS)(CCCS)CCCS
InChIInChI=1S/C18H39NO3S3/c1-20-11-12-22-14-13-21-10-5-9-19-18(6-2-15-23,7-3-16-24)8-4-17-25/h19,23-25H,2-17H2,1H3
InChIKeyXWYHCJSOJSVYIN-UHFFFAOYSA-N
MW413.72 g/mol
LogP3.51
Rot. Bonds20

About 4-[3-[2-(2-methoxyethoxy)ethoxy]propylamino]-4-(3-sulfanylpropyl)heptane-1,7-dithiol

4-[3-[2-(2-methoxyethoxy)ethoxy]propylamino]-4-(3-sulfanylpropyl)heptane-1,7-dithiol (PubChem CID 91292873) has the molecular formula C18H39NO3S3 and a molecular weight of 413.72 g/mol. Its IUPAC name is 4-[3-[2-(2-methoxyethoxy)ethoxy]propylamino]-4-(3-sulfanylpropyl)heptane-1,7-dithiol.

Molecular Properties

Compound Name4-[3-[2-(2-methoxyethoxy)ethoxy]propylamino]-4-(3-sulfanylpropyl)heptane-1,7-dithiol
PubChem CID91292873
Molecular FormulaC18H39NO3S3
Molecular Weight413.72 g/mol
Exact Mass413.21
IUPAC Name4-[3-[2-(2-methoxyethoxy)ethoxy]propylamino]-4-(3-sulfanylpropyl)heptane-1,7-dithiol
SMILESCOCCOCCOCCCNC(CCCS)(CCCS)CCCS
InChIInChI=1S/C18H39NO3S3/c1-20-11-12-22-14-13-21-10-5-9-19-18(6-2-15-23,7-3-16-24)8-4-17-25/h19,23-25H,2-17H2,1H3
InChIKeyXWYHCJSOJSVYIN-UHFFFAOYSA-N
XLogP3.51
TPSA39.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.72
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-methoxyethoxy)propyl]-2-methylpropan-2-amine
CID 62455424
N-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-[2-(2-methoxyethoxy)ethoxy]propanamide
CID 89042887
N-[3-[3-(2-methoxyethoxy)propoxy]propyl]-2-methylpropan-2-amine
CID 103401793
N-tert-butyl-4-[3-(2-methoxyethoxy)propoxy]butan-1-amine
CID 103406524
2-[3-(2-methoxyethoxy)propylamino]-2-methylpropanoic acid
CID 103410896
3-chloro-N-[3-(2-methoxyethoxy)propyl]-2-methylbutan-2-amine
CID 103413183
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanethiol
CID 86092592
9-[2-(3-methoxypropoxy)ethoxy]nonane-1-thiol
CID 103176254
1-(2-methoxyethoxy)-4-[4-(2-methoxyethoxy)butoxy]butane
CID 58114561
ethane;3-[3-(2-methoxyethoxy)propoxy]-N-methylpropan-1-amine
CID 176551886
3-methoxy-N-[3-(2-methoxyethoxy)propyl]-3-methylbutan-1-amine
CID 106675103
1,8-bis(2-methoxyethoxy)octane
CID 143118909

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(2-methoxyethoxy)ethoxy]propylamino]-4-(3-sulfanylpropyl)heptane-1,7-dithiol?
The IUPAC name of 4-[3-[2-(2-methoxyethoxy)ethoxy]propylamino]-4-(3-sulfanylpropyl)heptane-1,7-dithiol (CID 91292873) is 4-[3-[2-(2-methoxyethoxy)ethoxy]propylamino]-4-(3-sulfanylpropyl)heptane-1,7-dithiol.
What is the SMILES notation for 4-[3-[2-(2-methoxyethoxy)ethoxy]propylamino]-4-(3-sulfanylpropyl)heptane-1,7-dithiol?
The canonical SMILES for 4-[3-[2-(2-methoxyethoxy)ethoxy]propylamino]-4-(3-sulfanylpropyl)heptane-1,7-dithiol is COCCOCCOCCCNC(CCCS)(CCCS)CCCS.
What is the InChIKey of 4-[3-[2-(2-methoxyethoxy)ethoxy]propylamino]-4-(3-sulfanylpropyl)heptane-1,7-dithiol?
The InChIKey is XWYHCJSOJSVYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39NO3S3/c1-20-11-12-22-14-13-21-10-5-9-19-18(6-2-15-23,7-3-16-24)8-4-17-25/h19,23-25H,2-17H2,1H3.
What are the key properties of 4-[3-[2-(2-methoxyethoxy)ethoxy]propylamino]-4-(3-sulfanylpropyl)heptane-1,7-dithiol?
4-[3-[2-(2-methoxyethoxy)ethoxy]propylamino]-4-(3-sulfanylpropyl)heptane-1,7-dithiol has a molecular weight of 413.72 g/mol, XLogP of 3.51, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2-methoxyethoxy)ethoxy]propylamino]-4-(3-sulfanylpropyl)heptane-1,7-dithiol is sourced from PubChem (CID 91292873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).