3-carboxy-4-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate;bis(triethylazanium)

C47H64N4O11S2 — CID 167312893

About 3-carboxy-4-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate;bis(triethylazanium)

3-carboxy-4-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate;bis(triethylazanium) (PubChem CID 167312893) has the molecular formula C47H64N4O11S2 and a molecular weight of 925.18 g/mol. Its IUPAC name is 3-carboxy-4-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate;bis(triethylazanium).

Molecular Properties

• Compound Name: 3-carboxy-4-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate;bis(triethylazanium)
• PubChem CID: 167312893
• Molecular Formula: C47H64N4O11S2
• Molecular Weight: 925.18 g/mol
• Exact Mass: 924.40
• IUPAC Name: 3-carboxy-4-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate;bis(triethylazanium)
• SMILES: CC[NH+](CC)CC.CC[NH+](CC)CC.CN1c2cc3c(cc2C(CS(=O)(=O)[O-])=CC1(C)C)C(c1ccc(C(=O)[O-])cc1C(=O)O)=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2CS(=O)(=O)[O-]
• InChI: InChI=1S/C35H34N2O11S2.2C6H15N/c1-34(2)14-19(16-49(42,43)44)22-10-25-29(12-27(22)36(34)5)48-30-13-28-23(20(17-50(45,46)47)15-35(3,4)37(28)6)11-26(30)31(25)21-8-7-18(32(38)39)9-24(21)33(40)41;2*1-4-7(5-2)6-3/h7-15H,16-17H2,1-6H3,(H3-,38,39,40,41,42,43,44,45,46,47);2*4-6H2,1-3H3
• InChIKey: HVIUCQATZFBKFP-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 216.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.18
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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 3-carboxy-4-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate;bis(triethylazanium)?

The IUPAC name of 3-carboxy-4-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate;bis(triethylazanium) (CID 167312893) is 3-carboxy-4-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate;bis(triethylazanium).

What is the SMILES notation for 3-carboxy-4-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate;bis(triethylazanium)?

The canonical SMILES for 3-carboxy-4-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate;bis(triethylazanium) is CC[NH+](CC)CC.CC[NH+](CC)CC.CN1c2cc3c(cc2C(CS(=O)(=O)[O-])=CC1(C)C)C(c1ccc(C(=O)[O-])cc1C(=O)O)=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2CS(=O)(=O)[O-].

What is the InChIKey of 3-carboxy-4-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate;bis(triethylazanium)?

The InChIKey is HVIUCQATZFBKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O11S2.2C6H15N/c1-34(2)14-19(16-49(42,43)44)22-10-25-29(12-27(22)36(34)5)48-30-13-28-23(20(17-50(45,46)47)15-35(3,4)37(28)6)11-26(30)31(25)21-8-7-18(32(38)39)9-24(21)33(40)41;2*1-4-7(5-2)6-3/h7-15H,16-17H2,1-6H3,(H3-,38,39,40,41,42,43,44,45,46,47);2*4-6H2,1-3H3.

What are the key properties of 3-carboxy-4-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate;bis(triethylazanium)?

3-carboxy-4-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate;bis(triethylazanium) has a molecular weight of 925.18 g/mol, XLogP of 0.96, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-carboxy-4-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate;bis(triethylazanium) is sourced from PubChem (CID 167312893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).