2,3,4,5-tetrachloro-6-[11-[2-(diethylamino)ethyl]-10,10,22,22-tetramethyl-12,20-bis(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoic acid

C44H48Cl4N3O9S2+ — CID 175616110

IUPAC2,3,4,5-tetrachloro-6-[11-[2-(diethylamino)ethyl]-10,10,22,22-tetramethyl-12,20-bis(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoic acid
SMILESCCN(CC)CCC1=C(CS(=O)(=O)O)c2cc3c(c4c2=[N+](CCC4)C1(C)C)Oc1c(cc2c4c1CCCN4C(C)(C)C=C2CS(=O)(=O)O)C=3c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C44H47Cl4N3O9S2/c1-7-49(8-2)16-13-30-29(21-62(57,58)59)26-18-28-31(32-33(42(52)53)35(46)37(48)36(47)34(32)45)27-17-25-22(20-61(54,55)56)19-43(3,4)50-14-9-11-23(38(25)50)40(27)60-41(28)24-12-10-15-51(39(24)26)44(30,5)6/h17-19H,7-16,20-21H2,1-6H3,(H2-,52,53,54,55,56,57,58,59)/p+1
InChIKeyXBTBQDIORJHSSK-UHFFFAOYSA-O
MW968.83 g/mol
LogP7.77
Rot. Bonds11

About 2,3,4,5-tetrachloro-6-[11-[2-(diethylamino)ethyl]-10,10,22,22-tetramethyl-12,20-bis(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoic acid

2,3,4,5-tetrachloro-6-[11-[2-(diethylamino)ethyl]-10,10,22,22-tetramethyl-12,20-bis(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoic acid (PubChem CID 175616110) has the molecular formula C44H48Cl4N3O9S2+ and a molecular weight of 968.83 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[11-[2-(diethylamino)ethyl]-10,10,22,22-tetramethyl-12,20-bis(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-[11-[2-(diethylamino)ethyl]-10,10,22,22-tetramethyl-12,20-bis(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoic acid
PubChem CID175616110
Molecular FormulaC44H48Cl4N3O9S2+
Molecular Weight968.83 g/mol
Exact Mass966.16
IUPAC Name2,3,4,5-tetrachloro-6-[11-[2-(diethylamino)ethyl]-10,10,22,22-tetramethyl-12,20-bis(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoic acid
SMILESCCN(CC)CCC1=C(CS(=O)(=O)O)c2cc3c(c4c2=[N+](CCC4)C1(C)C)Oc1c(cc2c4c1CCCN4C(C)(C)C=C2CS(=O)(=O)O)C=3c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C44H47Cl4N3O9S2/c1-7-49(8-2)16-13-30-29(21-62(57,58)59)26-18-28-31(32-33(42(52)53)35(46)37(48)36(47)34(32)45)27-17-25-22(20-61(54,55)56)19-43(3,4)50-14-9-11-23(38(25)50)40(27)60-41(28)24-12-10-15-51(39(24)26)44(30,5)6/h17-19H,7-16,20-21H2,1-6H3,(H2-,52,53,54,55,56,57,58,59)/p+1
InChIKeyXBTBQDIORJHSSK-UHFFFAOYSA-O
XLogP7.77
TPSA164.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.83
LogP ≤ 57.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,3,4,5-tetrachloro-6-[11-[2-(diethylamino)ethyl]-10,10,22,22-tetramethyl-12,20-bis(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-[11-[2-(diethylamino)ethyl]-10,10,22,22-tetramethyl-12,20-bis(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoic acid?
The IUPAC name of 2,3,4,5-tetrachloro-6-[11-[2-(diethylamino)ethyl]-10,10,22,22-tetramethyl-12,20-bis(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoic acid (CID 175616110) is 2,3,4,5-tetrachloro-6-[11-[2-(diethylamino)ethyl]-10,10,22,22-tetramethyl-12,20-bis(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-[11-[2-(diethylamino)ethyl]-10,10,22,22-tetramethyl-12,20-bis(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoic acid?
The canonical SMILES for 2,3,4,5-tetrachloro-6-[11-[2-(diethylamino)ethyl]-10,10,22,22-tetramethyl-12,20-bis(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoic acid is CCN(CC)CCC1=C(CS(=O)(=O)O)c2cc3c(c4c2=[N+](CCC4)C1(C)C)Oc1c(cc2c4c1CCCN4C(C)(C)C=C2CS(=O)(=O)O)C=3c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.
What is the InChIKey of 2,3,4,5-tetrachloro-6-[11-[2-(diethylamino)ethyl]-10,10,22,22-tetramethyl-12,20-bis(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoic acid?
The InChIKey is XBTBQDIORJHSSK-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H47Cl4N3O9S2/c1-7-49(8-2)16-13-30-29(21-62(57,58)59)26-18-28-31(32-33(42(52)53)35(46)37(48)36(47)34(32)45)27-17-25-22(20-61(54,55)56)19-43(3,4)50-14-9-11-23(38(25)50)40(27)60-41(28)24-12-10-15-51(39(24)26)44(30,5)6/h17-19H,7-16,20-21H2,1-6H3,(H2-,52,53,54,55,56,57,58,59)/p+1.
What are the key properties of 2,3,4,5-tetrachloro-6-[11-[2-(diethylamino)ethyl]-10,10,22,22-tetramethyl-12,20-bis(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoic acid?
2,3,4,5-tetrachloro-6-[11-[2-(diethylamino)ethyl]-10,10,22,22-tetramethyl-12,20-bis(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoic acid has a molecular weight of 968.83 g/mol, XLogP of 7.77, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrachloro-6-[11-[2-(diethylamino)ethyl]-10,10,22,22-tetramethyl-12,20-bis(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoic acid is sourced from PubChem (CID 175616110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).