[13-(2-carboxyphenyl)-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide

C43H41N7O10S2 — CID 172937005

About [13-(2-carboxyphenyl)-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide

[13-(2-carboxyphenyl)-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide (PubChem CID 172937005) has the molecular formula C43H41N7O10S2 and a molecular weight of 879.97 g/mol. Its IUPAC name is [13-(2-carboxyphenyl)-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: [13-(2-carboxyphenyl)-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide
• PubChem CID: 172937005
• Molecular Formula: C43H41N7O10S2
• Molecular Weight: 879.97 g/mol
• Exact Mass: 879.24
• IUPAC Name: [13-(2-carboxyphenyl)-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide
• SMILES: CC(=O)NCc1ccc(-c2nncnn2)cc1.CC1(C)C=C(CS(=O)(=O)[O-])c2cc3c(cc2N1)Oc1cc2c(cc1=C3c1ccccc1C(=O)O)C(CS(=O)(=O)O)=CC(C)(C)[NH+]=2
• InChI: InChI=1S/C32H30N2O9S2.C11H11N5O/c1-31(2)13-17(15-44(37,38)39)21-9-23-27(11-25(21)33-31)43-28-12-26-22(18(16-45(40,41)42)14-32(3,4)34-26)10-24(28)29(23)19-7-5-6-8-20(19)30(35)36;1-8(17)12-6-9-2-4-10(5-3-9)11-15-13-7-14-16-11/h5-14,33H,15-16H2,1-4H3,(H,35,36)(H,37,38,39)(H,40,41,42);2-5,7H,6H2,1H3,(H,12,17)
• InChIKey: JWDNOWQWRODLSY-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 264.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.97
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [13-(2-carboxyphenyl)-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide?

The IUPAC name of [13-(2-carboxyphenyl)-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide (CID 172937005) is [13-(2-carboxyphenyl)-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide.

What is the SMILES notation for [13-(2-carboxyphenyl)-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide?

The canonical SMILES for [13-(2-carboxyphenyl)-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide is CC(=O)NCc1ccc(-c2nncnn2)cc1.CC1(C)C=C(CS(=O)(=O)[O-])c2cc3c(cc2N1)Oc1cc2c(cc1=C3c1ccccc1C(=O)O)C(CS(=O)(=O)O)=CC(C)(C)[NH+]=2.

What is the InChIKey of [13-(2-carboxyphenyl)-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide?

The InChIKey is JWDNOWQWRODLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O9S2.C11H11N5O/c1-31(2)13-17(15-44(37,38)39)21-9-23-27(11-25(21)33-31)43-28-12-26-22(18(16-45(40,41)42)14-32(3,4)34-26)10-24(28)29(23)19-7-5-6-8-20(19)30(35)36;1-8(17)12-6-9-2-4-10(5-3-9)11-15-13-7-14-16-11/h5-14,33H,15-16H2,1-4H3,(H,35,36)(H,37,38,39)(H,40,41,42);2-5,7H,6H2,1H3,(H,12,17).

What are the key properties of [13-(2-carboxyphenyl)-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide?

[13-(2-carboxyphenyl)-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide has a molecular weight of 879.97 g/mol, XLogP of 2.20, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [13-(2-carboxyphenyl)-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 172937005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).