5-[1-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]ethenyl]-2-[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

C45H44N8O10S2-2 — CID 175667488

IUPAC5-[1-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]ethenyl]-2-[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
SMILESC=C(NCCC(=O)Nc1ccc(CN=[N+]=[N-])nc1)c1ccc(C2=c3cc4c(cc3Oc3cc5c(cc32)C(CS(=O)(=O)[O-])=CC(C)(C)N5C)=[N+](C)C(C)(C)C=C4CS(=O)(=O)[O-])c(C(=O)[O-])c1
InChIInChI=1S/C45H46N8O10S2/c1-25(47-13-12-41(54)50-30-10-9-29(48-21-30)22-49-51-46)26-8-11-31(34(14-26)43(55)56)42-35-15-32-27(23-64(57,58)59)19-44(2,3)52(6)37(32)17-39(35)63-40-18-38-33(16-36(40)42)28(24-65(60,61)62)20-45(4,5)53(38)7/h8-11,14-21,47H,1,12-13,22-24H2,2-7H3,(H3-,50,54,55,56,57,58,59,60,61,62)/p-2
InChIKeyYXWOGNWMEUPQER-UHFFFAOYSA-L
MW921.03 g/mol
LogP3.20
Rot. Bonds14

About 5-[1-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]ethenyl]-2-[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

5-[1-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]ethenyl]-2-[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 (PubChem CID 175667488) has the molecular formula C45H44N8O10S2-2 and a molecular weight of 921.03 g/mol. Its IUPAC name is 5-[1-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]ethenyl]-2-[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.

Molecular Properties

Compound Name5-[1-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]ethenyl]-2-[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
PubChem CID175667488
Molecular FormulaC45H44N8O10S2-2
Molecular Weight921.03 g/mol
Exact Mass920.26
IUPAC Name5-[1-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]ethenyl]-2-[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
SMILESC=C(NCCC(=O)Nc1ccc(CN=[N+]=[N-])nc1)c1ccc(C2=c3cc4c(cc3Oc3cc5c(cc32)C(CS(=O)(=O)[O-])=CC(C)(C)N5C)=[N+](C)C(C)(C)C=C4CS(=O)(=O)[O-])c(C(=O)[O-])c1
InChIInChI=1S/C45H46N8O10S2/c1-25(47-13-12-41(54)50-30-10-9-29(48-21-30)22-49-51-46)26-8-11-31(34(14-26)43(55)56)42-35-15-32-27(23-64(57,58)59)19-44(2,3)52(6)37(32)17-39(35)63-40-18-38-33(16-36(40)42)28(24-65(60,61)62)20-45(4,5)53(38)7/h8-11,14-21,47H,1,12-13,22-24H2,2-7H3,(H3-,50,54,55,56,57,58,59,60,61,62)/p-2
InChIKeyYXWOGNWMEUPQER-UHFFFAOYSA-L
XLogP3.20
TPSA272.79 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.03
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-[1-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]ethenyl]-2-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]ethenyl]-2-[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?
The IUPAC name of 5-[1-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]ethenyl]-2-[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 (CID 175667488) is 5-[1-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]ethenyl]-2-[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.
What is the SMILES notation for 5-[1-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]ethenyl]-2-[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?
The canonical SMILES for 5-[1-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]ethenyl]-2-[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 is C=C(NCCC(=O)Nc1ccc(CN=[N+]=[N-])nc1)c1ccc(C2=c3cc4c(cc3Oc3cc5c(cc32)C(CS(=O)(=O)[O-])=CC(C)(C)N5C)=[N+](C)C(C)(C)C=C4CS(=O)(=O)[O-])c(C(=O)[O-])c1.
What is the InChIKey of 5-[1-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]ethenyl]-2-[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?
The InChIKey is YXWOGNWMEUPQER-UHFFFAOYSA-L. The full InChI is InChI=1S/C45H46N8O10S2/c1-25(47-13-12-41(54)50-30-10-9-29(48-21-30)22-49-51-46)26-8-11-31(34(14-26)43(55)56)42-35-15-32-27(23-64(57,58)59)19-44(2,3)52(6)37(32)17-39(35)63-40-18-38-33(16-36(40)42)28(24-65(60,61)62)20-45(4,5)53(38)7/h8-11,14-21,47H,1,12-13,22-24H2,2-7H3,(H3-,50,54,55,56,57,58,59,60,61,62)/p-2.
What are the key properties of 5-[1-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]ethenyl]-2-[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?
5-[1-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]ethenyl]-2-[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 has a molecular weight of 921.03 g/mol, XLogP of 3.20, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]ethenyl]-2-[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 is sourced from PubChem (CID 175667488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).