N-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl)carbamodithioate;1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioate;N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethanethioamide;N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate;1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate;N-(1,4,7,10-tetraoxacyclododec-2-ylmethyl)carbamodithioate;1,4,7-trioxa-10-azacyclododecane-10-carbodithioate

C85H149N7O32S13-6 — CID 159459724

About N-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl)carbamodithioate;1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioate;N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethanethioamide;N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate;1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate;N-(1,4,7,10-tetraoxacyclododec-2-ylmethyl)carbamodithioate;1,4,7-trioxa-10-azacyclododecane-10-carbodithioate

N-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl)carbamodithioate;1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioate;N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethanethioamide;N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate;1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate;N-(1,4,7,10-tetraoxacyclododec-2-ylmethyl)carbamodithioate;1,4,7-trioxa-10-azacyclododecane-10-carbodithioate (PubChem CID 159459724) has the molecular formula C85H149N7O32S13-6 and a molecular weight of 2198.02 g/mol. Its IUPAC name is N-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl)carbamodithioate;1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioate;N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethanethioamide;N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate;1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate;N-(1,4,7,10-tetraoxacyclododec-2-ylmethyl)carbamodithioate;1,4,7-trioxa-10-azacyclododecane-10-carbodithioate.

Molecular Properties

• Compound Name: N-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl)carbamodithioate;1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioate;N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethanethioamide;N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate;1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate;N-(1,4,7,10-tetraoxacyclododec-2-ylmethyl)carbamodithioate;1,4,7-trioxa-10-azacyclododecane-10-carbodithioate
• PubChem CID: 159459724
• Molecular Formula: C85H149N7O32S13-6
• Molecular Weight: 2198.02 g/mol
• Exact Mass: 2195.66
• IUPAC Name: N-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl)carbamodithioate;1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioate;N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethanethioamide;N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate;1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate;N-(1,4,7,10-tetraoxacyclododec-2-ylmethyl)carbamodithioate;1,4,7-trioxa-10-azacyclododecane-10-carbodithioate
• SMILES: CC(=S)Nc1ccc2c(c1)OCCOCCOCCOCCO2.S=C([S-])N1CCOCCOCCOCC1.S=C([S-])N1CCOCCOCCOCCOCC1.S=C([S-])N1CCOCCOCCOCCOCCOCC1.S=C([S-])NCC1COCCOCCOCCO1.S=C([S-])NCC1COCCOCCOCCOCCO1.S=C([S-])NCC1COCCOCCOCCOCCOCCO1
• InChI: InChI=1S/C16H23NO5S.C14H27NO6S2.C13H25NO5S2.C12H23NO5S2.C11H21NO4S2.C10H19NO4S2.C9H17NO3S2/c1-13(23)17-14-2-3-15-16(12-14)22-11-9-20-7-5-18-4-6-19-8-10-21-15;22-14(23)15-11-13-12-20-8-7-18-4-3-16-1-2-17-5-6-19-9-10-21-13;20-13(21)14-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14;19-12(20)13-9-11-10-17-6-5-15-2-1-14-3-4-16-7-8-18-11;17-11(18)12-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12;16-10(17)11-7-9-8-14-4-3-12-1-2-13-5-6-15-9;14-9(15)10-1-3-11-5-7-13-8-6-12-4-2-10/h2-3,12H,4-11H2,1H3,(H,17,23);13H,1-12H2,(H2,15,22,23);1-12H2,(H,20,21);11H,1-10H2,(H2,13,19,20);1-10H2,(H,17,18);9H,1-8H2,(H2,11,16,17);1-8H2,(H,14,15)/p-6
• InChIKey: LUKZXOIZMWIQBN-UHFFFAOYSA-H
• XLogP: 2.49
• TPSA: 353.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 45
• Rotatable Bonds: 7
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2198.02
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl)carbamodithioate;1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioate;N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethanethioamide;N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate;1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate;N-(1,4,7,10-tetraoxacyclododec-2-ylmethyl)carbamodithioate;1,4,7-trioxa-10-azacyclododecane-10-carbodithioate?

The IUPAC name of N-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl)carbamodithioate;1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioate;N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethanethioamide;N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate;1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate;N-(1,4,7,10-tetraoxacyclododec-2-ylmethyl)carbamodithioate;1,4,7-trioxa-10-azacyclododecane-10-carbodithioate (CID 159459724) is N-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl)carbamodithioate;1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioate;N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethanethioamide;N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate;1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate;N-(1,4,7,10-tetraoxacyclododec-2-ylmethyl)carbamodithioate;1,4,7-trioxa-10-azacyclododecane-10-carbodithioate.

What is the SMILES notation for N-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl)carbamodithioate;1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioate;N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethanethioamide;N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate;1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate;N-(1,4,7,10-tetraoxacyclododec-2-ylmethyl)carbamodithioate;1,4,7-trioxa-10-azacyclododecane-10-carbodithioate?

The canonical SMILES for N-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl)carbamodithioate;1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioate;N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethanethioamide;N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate;1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate;N-(1,4,7,10-tetraoxacyclododec-2-ylmethyl)carbamodithioate;1,4,7-trioxa-10-azacyclododecane-10-carbodithioate is CC(=S)Nc1ccc2c(c1)OCCOCCOCCOCCO2.S=C([S-])N1CCOCCOCCOCC1.S=C([S-])N1CCOCCOCCOCCOCC1.S=C([S-])N1CCOCCOCCOCCOCCOCC1.S=C([S-])NCC1COCCOCCOCCO1.S=C([S-])NCC1COCCOCCOCCOCCO1.S=C([S-])NCC1COCCOCCOCCOCCOCCO1.

What is the InChIKey of N-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl)carbamodithioate;1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioate;N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethanethioamide;N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate;1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate;N-(1,4,7,10-tetraoxacyclododec-2-ylmethyl)carbamodithioate;1,4,7-trioxa-10-azacyclododecane-10-carbodithioate?

The InChIKey is LUKZXOIZMWIQBN-UHFFFAOYSA-H. The full InChI is InChI=1S/C16H23NO5S.C14H27NO6S2.C13H25NO5S2.C12H23NO5S2.C11H21NO4S2.C10H19NO4S2.C9H17NO3S2/c1-13(23)17-14-2-3-15-16(12-14)22-11-9-20-7-5-18-4-6-19-8-10-21-15;22-14(23)15-11-13-12-20-8-7-18-4-3-16-1-2-17-5-6-19-9-10-21-13;20-13(21)14-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14;19-12(20)13-9-11-10-17-6-5-15-2-1-14-3-4-16-7-8-18-11;17-11(18)12-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12;16-10(17)11-7-9-8-14-4-3-12-1-2-13-5-6-15-9;14-9(15)10-1-3-11-5-7-13-8-6-12-4-2-10/h2-3,12H,4-11H2,1H3,(H,17,23);13H,1-12H2,(H2,15,22,23);1-12H2,(H,20,21);11H,1-10H2,(H2,13,19,20);1-10H2,(H,17,18);9H,1-8H2,(H2,11,16,17);1-8H2,(H,14,15)/p-6.

What are the key properties of N-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl)carbamodithioate;1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioate;N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethanethioamide;N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate;1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate;N-(1,4,7,10-tetraoxacyclododec-2-ylmethyl)carbamodithioate;1,4,7-trioxa-10-azacyclododecane-10-carbodithioate?

N-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl)carbamodithioate;1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioate;N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethanethioamide;N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate;1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate;N-(1,4,7,10-tetraoxacyclododec-2-ylmethyl)carbamodithioate;1,4,7-trioxa-10-azacyclododecane-10-carbodithioate has a molecular weight of 2198.02 g/mol, XLogP of 2.49, 7 rotatable bonds, 4 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl)carbamodithioate;1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioate;N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethanethioamide;N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate;1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate;N-(1,4,7,10-tetraoxacyclododec-2-ylmethyl)carbamodithioate;1,4,7-trioxa-10-azacyclododecane-10-carbodithioate is sourced from PubChem (CID 159459724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).