[13-(3-tert-butylbenzene-6-id-1-yl)-6,7,7,19,19,20-hexamethyl-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]methanesulfonic acid;cobalt

C37H42CoN2O7S2 — CID 156719328

About [13-(3-tert-butylbenzene-6-id-1-yl)-6,7,7,19,19,20-hexamethyl-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]methanesulfonic acid;cobalt

[13-(3-tert-butylbenzene-6-id-1-yl)-6,7,7,19,19,20-hexamethyl-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]methanesulfonic acid;cobalt (PubChem CID 156719328) has the molecular formula C37H42CoN2O7S2 and a molecular weight of 749.82 g/mol. Its IUPAC name is [13-(3-tert-butylbenzene-6-id-1-yl)-6,7,7,19,19,20-hexamethyl-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]methanesulfonic acid;cobalt.

Molecular Properties

• Compound Name: [13-(3-tert-butylbenzene-6-id-1-yl)-6,7,7,19,19,20-hexamethyl-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]methanesulfonic acid;cobalt
• PubChem CID: 156719328
• Molecular Formula: C37H42CoN2O7S2
• Molecular Weight: 749.82 g/mol
• Exact Mass: 749.18
• IUPAC Name: [13-(3-tert-butylbenzene-6-id-1-yl)-6,7,7,19,19,20-hexamethyl-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]methanesulfonic acid;cobalt
• SMILES: CN1c2cc3c(cc2C(CS(=O)(=O)O)=CC1(C)C)C(c1[c-]ccc(C(C)(C)C)c1)=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2CS(=O)(=O)O.[Co]
• InChI: InChI=1S/C37H42N2O7S2.Co/c1-35(2,3)25-12-10-11-22(13-25)34-28-14-26-23(20-47(40,41)42)18-36(4,5)38(8)30(26)16-32(28)46-33-17-31-27(15-29(33)34)24(21-48(43,44)45)19-37(6,7)39(31)9;/h10,12-19H,20-21H2,1-9H3,(H,40,41,42)(H,43,44,45)
• InChIKey: JDQLSERBEIDGLL-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 124.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.82
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [13-(3-tert-butylbenzene-6-id-1-yl)-6,7,7,19,19,20-hexamethyl-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]methanesulfonic acid;cobalt?

The IUPAC name of [13-(3-tert-butylbenzene-6-id-1-yl)-6,7,7,19,19,20-hexamethyl-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]methanesulfonic acid;cobalt (CID 156719328) is [13-(3-tert-butylbenzene-6-id-1-yl)-6,7,7,19,19,20-hexamethyl-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]methanesulfonic acid;cobalt.

What is the SMILES notation for [13-(3-tert-butylbenzene-6-id-1-yl)-6,7,7,19,19,20-hexamethyl-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]methanesulfonic acid;cobalt?

The canonical SMILES for [13-(3-tert-butylbenzene-6-id-1-yl)-6,7,7,19,19,20-hexamethyl-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]methanesulfonic acid;cobalt is CN1c2cc3c(cc2C(CS(=O)(=O)O)=CC1(C)C)C(c1[c-]ccc(C(C)(C)C)c1)=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2CS(=O)(=O)O.[Co].

What is the InChIKey of [13-(3-tert-butylbenzene-6-id-1-yl)-6,7,7,19,19,20-hexamethyl-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]methanesulfonic acid;cobalt?

The InChIKey is JDQLSERBEIDGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N2O7S2.Co/c1-35(2,3)25-12-10-11-22(13-25)34-28-14-26-23(20-47(40,41)42)18-36(4,5)38(8)30(26)16-32(28)46-33-17-31-27(15-29(33)34)24(21-48(43,44)45)19-37(6,7)39(31)9;/h10,12-19H,20-21H2,1-9H3,(H,40,41,42)(H,43,44,45);.

What are the key properties of [13-(3-tert-butylbenzene-6-id-1-yl)-6,7,7,19,19,20-hexamethyl-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]methanesulfonic acid;cobalt?

[13-(3-tert-butylbenzene-6-id-1-yl)-6,7,7,19,19,20-hexamethyl-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]methanesulfonic acid;cobalt has a molecular weight of 749.82 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [13-(3-tert-butylbenzene-6-id-1-yl)-6,7,7,19,19,20-hexamethyl-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]methanesulfonic acid;cobalt is sourced from PubChem (CID 156719328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).