2-[[25-[2-(dimethylamino)ethylsulfanyl]-16,34-dinitro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]-N,N-dimethylethanamine

C40H34N12O4S2 — CID 137286254

About 2-[[25-[2-(dimethylamino)ethylsulfanyl]-16,34-dinitro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]-N,N-dimethylethanamine

2-[[25-[2-(dimethylamino)ethylsulfanyl]-16,34-dinitro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]-N,N-dimethylethanamine (PubChem CID 137286254) has the molecular formula C40H34N12O4S2 and a molecular weight of 810.93 g/mol. Its IUPAC name is 2-[[25-[2-(dimethylamino)ethylsulfanyl]-16,34-dinitro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[[25-[2-(dimethylamino)ethylsulfanyl]-16,34-dinitro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]-N,N-dimethylethanamine
• PubChem CID: 137286254
• Molecular Formula: C40H34N12O4S2
• Molecular Weight: 810.93 g/mol
• Exact Mass: 810.23
• IUPAC Name: 2-[[25-[2-(dimethylamino)ethylsulfanyl]-16,34-dinitro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]-N,N-dimethylethanamine
• SMILES: CN(C)CCSc1ccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2c1)-c1ccc([N+](=O)[O-])cc1-6)c1cc(SCCN(C)C)ccc51)-c1ccc([N+](=O)[O-])cc1-4
• InChI: InChI=1S/C40H34N12O4S2/c1-49(2)13-15-57-23-8-12-28-31(19-23)39-45-34-26-10-6-22(52(55)56)18-30(26)38(43-34)48-40-32-20-24(58-16-14-50(3)4)7-11-27(32)35(46-40)41-33-25-9-5-21(51(53)54)17-29(25)37(42-33)44-36(28)47-39/h5-12,17-20H,13-16H2,1-4H3,(H2,41,42,43,44,45,46,47,48)
• InChIKey: BWZQTDVVVYKBCV-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 201.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.93
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[25-[2-(dimethylamino)ethylsulfanyl]-16,34-dinitro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]-N,N-dimethylethanamine?

The IUPAC name of 2-[[25-[2-(dimethylamino)ethylsulfanyl]-16,34-dinitro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]-N,N-dimethylethanamine (CID 137286254) is 2-[[25-[2-(dimethylamino)ethylsulfanyl]-16,34-dinitro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]-N,N-dimethylethanamine.

What is the SMILES notation for 2-[[25-[2-(dimethylamino)ethylsulfanyl]-16,34-dinitro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]-N,N-dimethylethanamine?

The canonical SMILES for 2-[[25-[2-(dimethylamino)ethylsulfanyl]-16,34-dinitro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]-N,N-dimethylethanamine is CN(C)CCSc1ccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2c1)-c1ccc([N+](=O)[O-])cc1-6)c1cc(SCCN(C)C)ccc51)-c1ccc([N+](=O)[O-])cc1-4.

What is the InChIKey of 2-[[25-[2-(dimethylamino)ethylsulfanyl]-16,34-dinitro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]-N,N-dimethylethanamine?

The InChIKey is BWZQTDVVVYKBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N12O4S2/c1-49(2)13-15-57-23-8-12-28-31(19-23)39-45-34-26-10-6-22(52(55)56)18-30(26)38(43-34)48-40-32-20-24(58-16-14-50(3)4)7-11-27(32)35(46-40)41-33-25-9-5-21(51(53)54)17-29(25)37(42-33)44-36(28)47-39/h5-12,17-20H,13-16H2,1-4H3,(H2,41,42,43,44,45,46,47,48).

What are the key properties of 2-[[25-[2-(dimethylamino)ethylsulfanyl]-16,34-dinitro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]-N,N-dimethylethanamine?

2-[[25-[2-(dimethylamino)ethylsulfanyl]-16,34-dinitro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]-N,N-dimethylethanamine has a molecular weight of 810.93 g/mol, XLogP of 7.99, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[25-[2-(dimethylamino)ethylsulfanyl]-16,34-dinitro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]-N,N-dimethylethanamine is sourced from PubChem (CID 137286254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).