hexatriacontan-18-yl formate;2-[2-(methylamino)ethoxy]-4-[(2-methylpropan-2-yl)oxy]butane-2-thiol

C48H99NO4S — CID 144696163

IUPAChexatriacontan-18-yl formate;2-[2-(methylamino)ethoxy]-4-[(2-methylpropan-2-yl)oxy]butane-2-thiol
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)OC=O.CNCCOC(C)(S)CCOC(C)(C)C
InChIInChI=1S/C37H74O2.C11H25NO2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(39-36-38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-10(2,3)13-8-6-11(4,15)14-9-7-12-5/h36-37H,3-35H2,1-2H3;12,15H,6-9H2,1-5H3
InChIKeyWGHVUYKEFAAVPR-UHFFFAOYSA-N
MW786.39 g/mol
LogP15.51
Rot. Bonds42

About hexatriacontan-18-yl formate;2-[2-(methylamino)ethoxy]-4-[(2-methylpropan-2-yl)oxy]butane-2-thiol

hexatriacontan-18-yl formate;2-[2-(methylamino)ethoxy]-4-[(2-methylpropan-2-yl)oxy]butane-2-thiol (PubChem CID 144696163) has the molecular formula C48H99NO4S and a molecular weight of 786.39 g/mol. Its IUPAC name is hexatriacontan-18-yl formate;2-[2-(methylamino)ethoxy]-4-[(2-methylpropan-2-yl)oxy]butane-2-thiol.

Molecular Properties

Compound Namehexatriacontan-18-yl formate;2-[2-(methylamino)ethoxy]-4-[(2-methylpropan-2-yl)oxy]butane-2-thiol
PubChem CID144696163
Molecular FormulaC48H99NO4S
Molecular Weight786.39 g/mol
Exact Mass785.73
IUPAC Namehexatriacontan-18-yl formate;2-[2-(methylamino)ethoxy]-4-[(2-methylpropan-2-yl)oxy]butane-2-thiol
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)OC=O.CNCCOC(C)(S)CCOC(C)(C)C
InChIInChI=1S/C37H74O2.C11H25NO2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(39-36-38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-10(2,3)13-8-6-11(4,15)14-9-7-12-5/h36-37H,3-35H2,1-2H3;12,15H,6-9H2,1-5H3
InChIKeyWGHVUYKEFAAVPR-UHFFFAOYSA-N
XLogP15.51
TPSA56.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.39
LogP ≤ 515.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 171797323
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CID 142542973
[(2S,6R)-2-hydroxyundecan-6-yl] formate
CID 23230297
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CID 155034107
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CID 91592372

Frequently Asked Questions

What is the IUPAC name of hexatriacontan-18-yl formate;2-[2-(methylamino)ethoxy]-4-[(2-methylpropan-2-yl)oxy]butane-2-thiol?
The IUPAC name of hexatriacontan-18-yl formate;2-[2-(methylamino)ethoxy]-4-[(2-methylpropan-2-yl)oxy]butane-2-thiol (CID 144696163) is hexatriacontan-18-yl formate;2-[2-(methylamino)ethoxy]-4-[(2-methylpropan-2-yl)oxy]butane-2-thiol.
What is the SMILES notation for hexatriacontan-18-yl formate;2-[2-(methylamino)ethoxy]-4-[(2-methylpropan-2-yl)oxy]butane-2-thiol?
The canonical SMILES for hexatriacontan-18-yl formate;2-[2-(methylamino)ethoxy]-4-[(2-methylpropan-2-yl)oxy]butane-2-thiol is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)OC=O.CNCCOC(C)(S)CCOC(C)(C)C.
What is the InChIKey of hexatriacontan-18-yl formate;2-[2-(methylamino)ethoxy]-4-[(2-methylpropan-2-yl)oxy]butane-2-thiol?
The InChIKey is WGHVUYKEFAAVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74O2.C11H25NO2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(39-36-38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-10(2,3)13-8-6-11(4,15)14-9-7-12-5/h36-37H,3-35H2,1-2H3;12,15H,6-9H2,1-5H3.
What are the key properties of hexatriacontan-18-yl formate;2-[2-(methylamino)ethoxy]-4-[(2-methylpropan-2-yl)oxy]butane-2-thiol?
hexatriacontan-18-yl formate;2-[2-(methylamino)ethoxy]-4-[(2-methylpropan-2-yl)oxy]butane-2-thiol has a molecular weight of 786.39 g/mol, XLogP of 15.51, 42 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexatriacontan-18-yl formate;2-[2-(methylamino)ethoxy]-4-[(2-methylpropan-2-yl)oxy]butane-2-thiol is sourced from PubChem (CID 144696163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).