ethyl 2-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentylidene]acetate;ethyl 2-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentylidene]acetate;3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentan-1-one

C64H71N15O9S2+2 — CID 160563316

About ethyl 2-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentylidene]acetate;ethyl 2-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentylidene]acetate;3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentan-1-one

ethyl 2-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentylidene]acetate;ethyl 2-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentylidene]acetate;3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentan-1-one (PubChem CID 160563316) has the molecular formula C64H71N15O9S2+2 and a molecular weight of 1258.50 g/mol. Its IUPAC name is ethyl 2-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentylidene]acetate;ethyl 2-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentylidene]acetate;3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentan-1-one.

Molecular Properties

• Compound Name: ethyl 2-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentylidene]acetate;ethyl 2-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentylidene]acetate;3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentan-1-one
• PubChem CID: 160563316
• Molecular Formula: C64H71N15O9S2+2
• Molecular Weight: 1258.50 g/mol
• Exact Mass: 1257.50
• IUPAC Name: ethyl 2-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentylidene]acetate;ethyl 2-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentylidene]acetate;3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentan-1-one
• SMILES: CCC1CC(=O)CC1c1nnc2cnc3c(n12)CC=[N+]3S(=O)(=O)c1ccc(C)cc1.CCOC(=O)C=C1CC(CC)C(c2nnc3cnc4[nH]ccc4n23)C1.CCOC(=O)C=C1CC(CC)C(c2nnc3cnc4c(n23)CC=[N+]4S(=O)(=O)c2ccc(C)cc2)C1
• InChI: InChI=1S/C25H28N5O4S.C21H22N5O3S.C18H21N5O2/c1-4-18-12-17(14-23(31)34-5-2)13-20(18)24-28-27-22-15-26-25-21(30(22)24)10-11-29(25)35(32,33)19-8-6-16(3)7-9-19;1-3-14-10-15(27)11-17(14)20-24-23-19-12-22-21-18(26(19)20)8-9-25(21)30(28,29)16-6-4-13(2)5-7-16;1-3-12-7-11(9-16(24)25-4-2)8-13(12)18-22-21-15-10-20-17-14(23(15)18)5-6-19-17/h6-9,11,14-15,18,20H,4-5,10,12-13H2,1-3H3;4-7,9,12,14,17H,3,8,10-11H2,1-2H3;5-6,9-10,12-13,19H,3-4,7-8H2,1-2H3/q2*+1
• InChIKey: ALEGCWOHUVQZSO-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 289.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1258.50
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentylidene]acetate;ethyl 2-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentylidene]acetate;3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentan-1-one?

The IUPAC name of ethyl 2-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentylidene]acetate;ethyl 2-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentylidene]acetate;3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentan-1-one (CID 160563316) is ethyl 2-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentylidene]acetate;ethyl 2-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentylidene]acetate;3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentan-1-one.

What is the SMILES notation for ethyl 2-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentylidene]acetate;ethyl 2-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentylidene]acetate;3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentan-1-one?

The canonical SMILES for ethyl 2-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentylidene]acetate;ethyl 2-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentylidene]acetate;3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentan-1-one is CCC1CC(=O)CC1c1nnc2cnc3c(n12)CC=[N+]3S(=O)(=O)c1ccc(C)cc1.CCOC(=O)C=C1CC(CC)C(c2nnc3cnc4[nH]ccc4n23)C1.CCOC(=O)C=C1CC(CC)C(c2nnc3cnc4c(n23)CC=[N+]4S(=O)(=O)c2ccc(C)cc2)C1.

What is the InChIKey of ethyl 2-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentylidene]acetate;ethyl 2-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentylidene]acetate;3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentan-1-one?

The InChIKey is ALEGCWOHUVQZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N5O4S.C21H22N5O3S.C18H21N5O2/c1-4-18-12-17(14-23(31)34-5-2)13-20(18)24-28-27-22-15-26-25-21(30(22)24)10-11-29(25)35(32,33)19-8-6-16(3)7-9-19;1-3-14-10-15(27)11-17(14)20-24-23-19-12-22-21-18(26(19)20)8-9-25(21)30(28,29)16-6-4-13(2)5-7-16;1-3-12-7-11(9-16(24)25-4-2)8-13(12)18-22-21-15-10-20-17-14(23(15)18)5-6-19-17/h6-9,11,14-15,18,20H,4-5,10,12-13H2,1-3H3;4-7,9,12,14,17H,3,8,10-11H2,1-2H3;5-6,9-10,12-13,19H,3-4,7-8H2,1-2H3/q2*+1;.

What are the key properties of ethyl 2-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentylidene]acetate;ethyl 2-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentylidene]acetate;3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentan-1-one?

ethyl 2-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentylidene]acetate;ethyl 2-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentylidene]acetate;3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentan-1-one has a molecular weight of 1258.50 g/mol, XLogP of 9.05, 14 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentylidene]acetate;ethyl 2-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentylidene]acetate;3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentan-1-one is sourced from PubChem (CID 160563316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).