2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid

C34H39N2O9S2+ — CID 54288989

IUPAC2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid
SMILESCN1c2cc3c(cc2C(CS(=O)(=O)O)CC1(C)C)C(c1ccccc1C(=O)O)=c1cc2c(cc1O3)=[N+](C)C(C)(C)CC2CS(=O)(=O)O
InChIInChI=1S/C34H38N2O9S2/c1-33(2)15-19(17-46(39,40)41)23-11-25-29(13-27(23)35(33)5)45-30-14-28-24(20(18-47(42,43)44)16-34(3,4)36(28)6)12-26(30)31(25)21-9-7-8-10-22(21)32(37)38/h7-14,19-20H,15-18H2,1-6H3,(H2-,37,38,39,40,41,42,43,44)/p+1
InChIKeyRWDYYJMJIHYCPM-UHFFFAOYSA-O
MW683.83 g/mol
LogP3.60
Rot. Bonds6

About 2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid

2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid (PubChem CID 54288989) has the molecular formula C34H39N2O9S2+ and a molecular weight of 683.83 g/mol. Its IUPAC name is 2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid.

Molecular Properties

Compound Name2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid
PubChem CID54288989
Molecular FormulaC34H39N2O9S2+
Molecular Weight683.83 g/mol
Exact Mass683.21
IUPAC Name2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid
SMILESCN1c2cc3c(cc2C(CS(=O)(=O)O)CC1(C)C)C(c1ccccc1C(=O)O)=c1cc2c(cc1O3)=[N+](C)C(C)(C)CC2CS(=O)(=O)O
InChIInChI=1S/C34H38N2O9S2/c1-33(2)15-19(17-46(39,40)41)23-11-25-29(13-27(23)35(33)5)45-30-14-28-24(20(18-47(42,43)44)16-34(3,4)36(28)6)12-26(30)31(25)21-9-7-8-10-22(21)32(37)38/h7-14,19-20H,15-18H2,1-6H3,(H2-,37,38,39,40,41,42,43,44)/p+1
InChIKeyRWDYYJMJIHYCPM-UHFFFAOYSA-O
XLogP3.60
TPSA161.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.83
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

Analyze 2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid?
The IUPAC name of 2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid (CID 54288989) is 2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid.
What is the SMILES notation for 2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid?
The canonical SMILES for 2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid is CN1c2cc3c(cc2C(CS(=O)(=O)O)CC1(C)C)C(c1ccccc1C(=O)O)=c1cc2c(cc1O3)=[N+](C)C(C)(C)CC2CS(=O)(=O)O.
What is the InChIKey of 2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid?
The InChIKey is RWDYYJMJIHYCPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H38N2O9S2/c1-33(2)15-19(17-46(39,40)41)23-11-25-29(13-27(23)35(33)5)45-30-14-28-24(20(18-47(42,43)44)16-34(3,4)36(28)6)12-26(30)31(25)21-9-7-8-10-22(21)32(37)38/h7-14,19-20H,15-18H2,1-6H3,(H2-,37,38,39,40,41,42,43,44)/p+1.
What are the key properties of 2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid?
2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid has a molecular weight of 683.83 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid is sourced from PubChem (CID 54288989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).