ethane;methane;methyl 6-[[2-hydroxyethyl-[2-[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[3-(2-thiocyanatoethylsulfanyl)propoxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]methyl]pyridine-2-carboxylate;methylsulfanylmethane

C37H63N5O8S3 — CID 155721233

IUPACethane;methane;methyl 6-[[2-hydroxyethyl-[2-[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[3-(2-thiocyanatoethylsulfanyl)propoxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]methyl]pyridine-2-carboxylate;methylsulfanylmethane
SMILESC.CC.COC(=O)c1cccc(CN(CCO)CCOCCOCCN(CCOCCCSCCSC#N)Cc2cccc(C(=O)OC)n2)n1.CSC
InChIInChI=1S/C32H47N5O8S2.C2H6S.C2H6.CH4/c1-41-31(39)29-8-3-6-27(34-29)24-36(10-14-38)11-17-44-19-20-45-18-13-37(12-16-43-15-5-21-46-22-23-47-26-33)25-28-7-4-9-30(35-28)32(40)42-2;1-3-2;1-2;/h3-4,6-9,38H,5,10-25H2,1-2H3;1-2H3;1-2H3;1H4
InChIKeyQWVKLONOHKWPLV-UHFFFAOYSA-N
MW802.14 g/mol
LogP5.38
Rot. Bonds27

About ethane;methane;methyl 6-[[2-hydroxyethyl-[2-[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[3-(2-thiocyanatoethylsulfanyl)propoxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]methyl]pyridine-2-carboxylate;methylsulfanylmethane

ethane;methane;methyl 6-[[2-hydroxyethyl-[2-[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[3-(2-thiocyanatoethylsulfanyl)propoxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]methyl]pyridine-2-carboxylate;methylsulfanylmethane (PubChem CID 155721233) has the molecular formula C37H63N5O8S3 and a molecular weight of 802.14 g/mol. Its IUPAC name is ethane;methane;methyl 6-[[2-hydroxyethyl-[2-[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[3-(2-thiocyanatoethylsulfanyl)propoxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]methyl]pyridine-2-carboxylate;methylsulfanylmethane.

Molecular Properties

Compound Nameethane;methane;methyl 6-[[2-hydroxyethyl-[2-[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[3-(2-thiocyanatoethylsulfanyl)propoxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]methyl]pyridine-2-carboxylate;methylsulfanylmethane
PubChem CID155721233
Molecular FormulaC37H63N5O8S3
Molecular Weight802.14 g/mol
Exact Mass801.38
IUPAC Nameethane;methane;methyl 6-[[2-hydroxyethyl-[2-[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[3-(2-thiocyanatoethylsulfanyl)propoxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]methyl]pyridine-2-carboxylate;methylsulfanylmethane
SMILESC.CC.COC(=O)c1cccc(CN(CCO)CCOCCOCCN(CCOCCCSCCSC#N)Cc2cccc(C(=O)OC)n2)n1.CSC
InChIInChI=1S/C32H47N5O8S2.C2H6S.C2H6.CH4/c1-41-31(39)29-8-3-6-27(34-29)24-36(10-14-38)11-17-44-19-20-45-18-13-37(12-16-43-15-5-21-46-22-23-47-26-33)25-28-7-4-9-30(35-28)32(40)42-2;1-3-2;1-2;/h3-4,6-9,38H,5,10-25H2,1-2H3;1-2H3;1-2H3;1H4
InChIKeyQWVKLONOHKWPLV-UHFFFAOYSA-N
XLogP5.38
TPSA156.57 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.14
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze ethane;methane;methyl 6-[[2-hydroxyethyl-[2-[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[3-(2-thiocyanatoethylsulfanyl)propoxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]methyl]pyridine-2-carboxylate;methylsulfanylmethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methane;methyl 6-[[2-hydroxyethyl-[2-[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[3-(2-thiocyanatoethylsulfanyl)propoxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]methyl]pyridine-2-carboxylate;methylsulfanylmethane?
The IUPAC name of ethane;methane;methyl 6-[[2-hydroxyethyl-[2-[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[3-(2-thiocyanatoethylsulfanyl)propoxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]methyl]pyridine-2-carboxylate;methylsulfanylmethane (CID 155721233) is ethane;methane;methyl 6-[[2-hydroxyethyl-[2-[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[3-(2-thiocyanatoethylsulfanyl)propoxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]methyl]pyridine-2-carboxylate;methylsulfanylmethane.
What is the SMILES notation for ethane;methane;methyl 6-[[2-hydroxyethyl-[2-[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[3-(2-thiocyanatoethylsulfanyl)propoxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]methyl]pyridine-2-carboxylate;methylsulfanylmethane?
The canonical SMILES for ethane;methane;methyl 6-[[2-hydroxyethyl-[2-[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[3-(2-thiocyanatoethylsulfanyl)propoxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]methyl]pyridine-2-carboxylate;methylsulfanylmethane is C.CC.COC(=O)c1cccc(CN(CCO)CCOCCOCCN(CCOCCCSCCSC#N)Cc2cccc(C(=O)OC)n2)n1.CSC.
What is the InChIKey of ethane;methane;methyl 6-[[2-hydroxyethyl-[2-[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[3-(2-thiocyanatoethylsulfanyl)propoxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]methyl]pyridine-2-carboxylate;methylsulfanylmethane?
The InChIKey is QWVKLONOHKWPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N5O8S2.C2H6S.C2H6.CH4/c1-41-31(39)29-8-3-6-27(34-29)24-36(10-14-38)11-17-44-19-20-45-18-13-37(12-16-43-15-5-21-46-22-23-47-26-33)25-28-7-4-9-30(35-28)32(40)42-2;1-3-2;1-2;/h3-4,6-9,38H,5,10-25H2,1-2H3;1-2H3;1-2H3;1H4.
What are the key properties of ethane;methane;methyl 6-[[2-hydroxyethyl-[2-[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[3-(2-thiocyanatoethylsulfanyl)propoxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]methyl]pyridine-2-carboxylate;methylsulfanylmethane?
ethane;methane;methyl 6-[[2-hydroxyethyl-[2-[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[3-(2-thiocyanatoethylsulfanyl)propoxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]methyl]pyridine-2-carboxylate;methylsulfanylmethane has a molecular weight of 802.14 g/mol, XLogP of 5.38, 27 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;methyl 6-[[2-hydroxyethyl-[2-[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[3-(2-thiocyanatoethylsulfanyl)propoxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]methyl]pyridine-2-carboxylate;methylsulfanylmethane is sourced from PubChem (CID 155721233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).