4-[4-[[4-[[9-(2-carboxylatophenyl)-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]benzoate

C93H88N10O10S+2 — CID 58214330

IUPAC4-[4-[[4-[[9-(2-carboxylatophenyl)-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]benzoate
SMILESCCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1c(C(=O)[O-])c(-[n+]2ccc(N(C)C)cc2)c(-[n+]2ccc(N(C)C)cc2)c(Sc2ccc(C(=O)NCc4ccc(C(=O)NCc5c6oc7cc(O)ccc7c(-c7ccccc7C(=O)[O-])c-6ccc5=O)cc4)cc2)c1-[n+]1ccc(N(C)C)cc1)=c1cc2c(cc1O3)=[N+](CC)C(C)(C)C=C2C
InChIInChI=1S/C93H86N10O10S/c1-15-102-73-48-77-70(46-68(73)54(3)50-92(102,5)6)80(71-47-69-55(4)51-93(7,8)103(16-2)74(69)49-78(71)112-77)81-82(91(110)111)83(99-39-33-59(34-40-99)96(9)10)85(101-43-37-61(38-44-101)98(13)14)87(84(81)100-41-35-60(36-42-100)97(11)12)114-63-28-25-58(26-29-63)88(106)94-52-56-21-23-57(24-22-56)89(107)95-53-72-75(105)32-31-67-79(64-19-17-18-20-65(64)90(108)109)66-30-27-62(104)45-76(66)113-86(67)72/h17-51H,15-16,52-53H2,1-14H3,(H-4,94,95,104,105,106,107,108,109,110,111)/p+2
InChIKeyPGMLMIJWQKMAQH-UHFFFAOYSA-P
MW1537.85 g/mol
LogP11.12
Rot. Bonds20

About 4-[4-[[4-[[9-(2-carboxylatophenyl)-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]benzoate

4-[4-[[4-[[9-(2-carboxylatophenyl)-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]benzoate (PubChem CID 58214330) has the molecular formula C93H88N10O10S+2 and a molecular weight of 1537.85 g/mol. Its IUPAC name is 4-[4-[[4-[[9-(2-carboxylatophenyl)-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]benzoate.

Molecular Properties

Compound Name4-[4-[[4-[[9-(2-carboxylatophenyl)-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]benzoate
PubChem CID58214330
Molecular FormulaC93H88N10O10S+2
Molecular Weight1537.85 g/mol
Exact Mass1536.64
IUPAC Name4-[4-[[4-[[9-(2-carboxylatophenyl)-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]benzoate
SMILESCCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1c(C(=O)[O-])c(-[n+]2ccc(N(C)C)cc2)c(-[n+]2ccc(N(C)C)cc2)c(Sc2ccc(C(=O)NCc4ccc(C(=O)NCc5c6oc7cc(O)ccc7c(-c7ccccc7C(=O)[O-])c-6ccc5=O)cc4)cc2)c1-[n+]1ccc(N(C)C)cc1)=c1cc2c(cc1O3)=[N+](CC)C(C)(C)C=C2C
InChIInChI=1S/C93H86N10O10S/c1-15-102-73-48-77-70(46-68(73)54(3)50-92(102,5)6)80(71-47-69-55(4)51-93(7,8)103(16-2)74(69)49-78(71)112-77)81-82(91(110)111)83(99-39-33-59(34-40-99)96(9)10)85(101-43-37-61(38-44-101)98(13)14)87(84(81)100-41-35-60(36-42-100)97(11)12)114-63-28-25-58(26-29-63)88(106)94-52-56-21-23-57(24-22-56)89(107)95-53-72-75(105)32-31-67-79(64-19-17-18-20-65(64)90(108)109)66-30-27-62(104)45-76(66)113-86(67)72/h17-51H,15-16,52-53H2,1-14H3,(H-4,94,95,104,105,106,107,108,109,110,111)/p+2
InChIKeyPGMLMIJWQKMAQH-UHFFFAOYSA-P
XLogP11.12
TPSA225.74 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001537.85
LogP ≤ 511.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[4-[[4-[[9-(2-carboxylatophenyl)-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[[9-(2-carboxylatophenyl)-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]benzoate?
The IUPAC name of 4-[4-[[4-[[9-(2-carboxylatophenyl)-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]benzoate (CID 58214330) is 4-[4-[[4-[[9-(2-carboxylatophenyl)-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]benzoate.
What is the SMILES notation for 4-[4-[[4-[[9-(2-carboxylatophenyl)-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]benzoate?
The canonical SMILES for 4-[4-[[4-[[9-(2-carboxylatophenyl)-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]benzoate is CCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1c(C(=O)[O-])c(-[n+]2ccc(N(C)C)cc2)c(-[n+]2ccc(N(C)C)cc2)c(Sc2ccc(C(=O)NCc4ccc(C(=O)NCc5c6oc7cc(O)ccc7c(-c7ccccc7C(=O)[O-])c-6ccc5=O)cc4)cc2)c1-[n+]1ccc(N(C)C)cc1)=c1cc2c(cc1O3)=[N+](CC)C(C)(C)C=C2C.
What is the InChIKey of 4-[4-[[4-[[9-(2-carboxylatophenyl)-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]benzoate?
The InChIKey is PGMLMIJWQKMAQH-UHFFFAOYSA-P. The full InChI is InChI=1S/C93H86N10O10S/c1-15-102-73-48-77-70(46-68(73)54(3)50-92(102,5)6)80(71-47-69-55(4)51-93(7,8)103(16-2)74(69)49-78(71)112-77)81-82(91(110)111)83(99-39-33-59(34-40-99)96(9)10)85(101-43-37-61(38-44-101)98(13)14)87(84(81)100-41-35-60(36-42-100)97(11)12)114-63-28-25-58(26-29-63)88(106)94-52-56-21-23-57(24-22-56)89(107)95-53-72-75(105)32-31-67-79(64-19-17-18-20-65(64)90(108)109)66-30-27-62(104)45-76(66)113-86(67)72/h17-51H,15-16,52-53H2,1-14H3,(H-4,94,95,104,105,106,107,108,109,110,111)/p+2.
What are the key properties of 4-[4-[[4-[[9-(2-carboxylatophenyl)-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]benzoate?
4-[4-[[4-[[9-(2-carboxylatophenyl)-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]benzoate has a molecular weight of 1537.85 g/mol, XLogP of 11.12, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[[9-(2-carboxylatophenyl)-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-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)-3,5,6-tris[4-(dimethylamino)pyridin-1-ium-1-yl]benzoate is sourced from PubChem (CID 58214330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).