5-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylcarbamoyl]-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),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid

C44H51N10O10S2+ — CID 158616219

IUPAC5-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylcarbamoyl]-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),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid
SMILESCN1c2cc3c(cc2C(CS(=O)(=O)O)=CC1(C)C)C(c1ccc(C(=O)NCCCn2cc(CNCCCN=[N+]=[N-])nn2)cc1C(=O)O)=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2CS(=O)(=O)O
InChIInChI=1S/C44H50N10O10S2/c1-43(2)20-27(24-65(58,59)60)31-16-34-38(18-36(31)52(43)5)64-39-19-37-32(28(25-66(61,62)63)21-44(3,4)53(37)6)17-35(39)40(34)30-10-9-26(15-33(30)42(56)57)41(55)47-12-8-14-54-23-29(49-51-54)22-46-11-7-13-48-50-45/h9-10,15-21,23,46H,7-8,11-14,22,24-25H2,1-6H3,(H3-,47,55,56,57,58,59,60,61,62,63)/p+1
InChIKeyNYFWASXUHMLACT-UHFFFAOYSA-O
MW944.09 g/mol
LogP3.62
Rot. Bonds17

About 5-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylcarbamoyl]-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),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid

5-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylcarbamoyl]-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),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid (PubChem CID 158616219) has the molecular formula C44H51N10O10S2+ and a molecular weight of 944.09 g/mol. Its IUPAC name is 5-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylcarbamoyl]-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),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid.

Molecular Properties

Compound Name5-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylcarbamoyl]-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),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid
PubChem CID158616219
Molecular FormulaC44H51N10O10S2+
Molecular Weight944.09 g/mol
Exact Mass943.32
IUPAC Name5-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylcarbamoyl]-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),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid
SMILESCN1c2cc3c(cc2C(CS(=O)(=O)O)=CC1(C)C)C(c1ccc(C(=O)NCCCn2cc(CNCCCN=[N+]=[N-])nn2)cc1C(=O)O)=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2CS(=O)(=O)O
InChIInChI=1S/C44H50N10O10S2/c1-43(2)20-27(24-65(58,59)60)31-16-34-38(18-36(31)52(43)5)64-39-19-37-32(28(25-66(61,62)63)21-44(3,4)53(37)6)17-35(39)40(34)30-10-9-26(15-33(30)42(56)57)41(55)47-12-8-14-54-23-29(49-51-54)22-46-11-7-13-48-50-45/h9-10,15-21,23,46H,7-8,11-14,22,24-25H2,1-6H3,(H3-,47,55,56,57,58,59,60,61,62,63)/p+1
InChIKeyNYFWASXUHMLACT-UHFFFAOYSA-O
XLogP3.62
TPSA282.12 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.09
LogP ≤ 53.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 5-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylcarbamoyl]-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),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylcarbamoyl]-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),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid?
The IUPAC name of 5-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylcarbamoyl]-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),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid (CID 158616219) is 5-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylcarbamoyl]-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),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid.
What is the SMILES notation for 5-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylcarbamoyl]-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),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid?
The canonical SMILES for 5-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylcarbamoyl]-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),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid is CN1c2cc3c(cc2C(CS(=O)(=O)O)=CC1(C)C)C(c1ccc(C(=O)NCCCn2cc(CNCCCN=[N+]=[N-])nn2)cc1C(=O)O)=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2CS(=O)(=O)O.
What is the InChIKey of 5-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylcarbamoyl]-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),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid?
The InChIKey is NYFWASXUHMLACT-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H50N10O10S2/c1-43(2)20-27(24-65(58,59)60)31-16-34-38(18-36(31)52(43)5)64-39-19-37-32(28(25-66(61,62)63)21-44(3,4)53(37)6)17-35(39)40(34)30-10-9-26(15-33(30)42(56)57)41(55)47-12-8-14-54-23-29(49-51-54)22-46-11-7-13-48-50-45/h9-10,15-21,23,46H,7-8,11-14,22,24-25H2,1-6H3,(H3-,47,55,56,57,58,59,60,61,62,63)/p+1.
What are the key properties of 5-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylcarbamoyl]-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),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid?
5-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylcarbamoyl]-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),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid has a molecular weight of 944.09 g/mol, XLogP of 3.62, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylcarbamoyl]-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),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid is sourced from PubChem (CID 158616219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).