4-[17,17,23,23-tetramethyl-25-(4-methylphenyl)-31-sulfo-9-(trioxidanylsulfanyl)-20-oxa-15-aza-25-azonianonacyclo[19.15.0.03,19.04,13.06,11.014,18.022,26.027,36.029,34]hexatriaconta-1,3(19),4(13),5,7,9,11,14(18),21,25,27(36),28,30,32,34-pentadecaen-15-yl]benzoic acid

C51H41N2O9S2+ — CID 21019102

IUPAC4-[17,17,23,23-tetramethyl-25-(4-methylphenyl)-31-sulfo-9-(trioxidanylsulfanyl)-20-oxa-15-aza-25-azonianonacyclo[19.15.0.03,19.04,13.06,11.014,18.022,26.027,36.029,34]hexatriaconta-1,3(19),4(13),5,7,9,11,14(18),21,25,27(36),28,30,32,34-pentadecaen-15-yl]benzoic acid
SMILESCc1ccc([N+]2=c3c(c4c(c5cc6ccc(S(=O)(=O)O)cc6cc35)=Cc3c(c5c(c6cc7cc(SOOO)ccc7cc36)N(c3ccc(C(=O)O)cc3)CC5(C)C)O4)C(C)(C)C2)cc1
InChIInChI=1S/C51H40N2O9S2/c1-27-6-12-33(13-7-27)52-25-50(2,3)44-46(52)40-23-32-19-36(64(57,58)59)17-11-30(32)21-38(40)42-24-41-37-20-29-10-16-35(63-62-61-56)18-31(29)22-39(37)45-43(47(41)60-48(42)44)51(4,5)26-53(45)34-14-8-28(9-15-34)49(54)55/h6-24H,25-26H2,1-5H3,(H2-,54,55,56,57,58,59)/p+1
InChIKeyDPVFOICLWRTHPP-UHFFFAOYSA-O
MW890.03 g/mol
LogP10.46
Rot. Bonds7

About 4-[17,17,23,23-tetramethyl-25-(4-methylphenyl)-31-sulfo-9-(trioxidanylsulfanyl)-20-oxa-15-aza-25-azonianonacyclo[19.15.0.03,19.04,13.06,11.014,18.022,26.027,36.029,34]hexatriaconta-1,3(19),4(13),5,7,9,11,14(18),21,25,27(36),28,30,32,34-pentadecaen-15-yl]benzoic acid

4-[17,17,23,23-tetramethyl-25-(4-methylphenyl)-31-sulfo-9-(trioxidanylsulfanyl)-20-oxa-15-aza-25-azonianonacyclo[19.15.0.03,19.04,13.06,11.014,18.022,26.027,36.029,34]hexatriaconta-1,3(19),4(13),5,7,9,11,14(18),21,25,27(36),28,30,32,34-pentadecaen-15-yl]benzoic acid (PubChem CID 21019102) has the molecular formula C51H41N2O9S2+ and a molecular weight of 890.03 g/mol. Its IUPAC name is 4-[17,17,23,23-tetramethyl-25-(4-methylphenyl)-31-sulfo-9-(trioxidanylsulfanyl)-20-oxa-15-aza-25-azonianonacyclo[19.15.0.03,19.04,13.06,11.014,18.022,26.027,36.029,34]hexatriaconta-1,3(19),4(13),5,7,9,11,14(18),21,25,27(36),28,30,32,34-pentadecaen-15-yl]benzoic acid.

Molecular Properties

Compound Name4-[17,17,23,23-tetramethyl-25-(4-methylphenyl)-31-sulfo-9-(trioxidanylsulfanyl)-20-oxa-15-aza-25-azonianonacyclo[19.15.0.03,19.04,13.06,11.014,18.022,26.027,36.029,34]hexatriaconta-1,3(19),4(13),5,7,9,11,14(18),21,25,27(36),28,30,32,34-pentadecaen-15-yl]benzoic acid
PubChem CID21019102
Molecular FormulaC51H41N2O9S2+
Molecular Weight890.03 g/mol
Exact Mass889.22
IUPAC Name4-[17,17,23,23-tetramethyl-25-(4-methylphenyl)-31-sulfo-9-(trioxidanylsulfanyl)-20-oxa-15-aza-25-azonianonacyclo[19.15.0.03,19.04,13.06,11.014,18.022,26.027,36.029,34]hexatriaconta-1,3(19),4(13),5,7,9,11,14(18),21,25,27(36),28,30,32,34-pentadecaen-15-yl]benzoic acid
SMILESCc1ccc([N+]2=c3c(c4c(c5cc6ccc(S(=O)(=O)O)cc6cc35)=Cc3c(c5c(c6cc7cc(SOOO)ccc7cc36)N(c3ccc(C(=O)O)cc3)CC5(C)C)O4)C(C)(C)C2)cc1
InChIInChI=1S/C51H40N2O9S2/c1-27-6-12-33(13-7-27)52-25-50(2,3)44-46(52)40-23-32-19-36(64(57,58)59)17-11-30(32)21-38(40)42-24-41-37-20-29-10-16-35(63-62-61-56)18-31(29)22-39(37)45-43(47(41)60-48(42)44)51(4,5)26-53(45)34-14-8-28(9-15-34)49(54)55/h6-24H,25-26H2,1-5H3,(H2-,54,55,56,57,58,59)/p+1
InChIKeyDPVFOICLWRTHPP-UHFFFAOYSA-O
XLogP10.46
TPSA145.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.03
LogP ≤ 510.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[17,17,23,23-tetramethyl-25-(4-methylphenyl)-31-sulfo-9-(trioxidanylsulfanyl)-20-oxa-15-aza-25-azonianonacyclo[19.15.0.03,19.04,13.06,11.014,18.022,26.027,36.029,34]hexatriaconta-1,3(19),4(13),5,7,9,11,14(18),21,25,27(36),28,30,32,34-pentadecaen-15-yl]benzoic acid with MolForge

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Related Compounds

17,17,23,23-tetramethyl-15-(4-methylphenyl)-31-oxidoperoxysulfanyl-25-[(4-oxidoperoxysulfanylphenyl)methyl]-20-oxa-25-aza-15-azonianonacyclo[19.15.0.03,19.04,13.06,11.014,18.022,26.027,36.029,34]hexatriaconta-1(21),2,4(13),5,7,9,11,14,18,22(26),27(36),28,30,32,34-pentadecaene-9-sulfonate
CID 21019105
4-[[15,15,21,21-tetramethyl-13-(4-methylphenyl)-18-oxa-13-aza-23-azoniaoctacyclo[15.15.0.02,11.04,9.012,16.019,31.020,24.025,30]dotriaconta-1(17),2,4,6,8,10,12(16),19,23,25,27,29,31-tridecaen-23-yl]methyl]benzoic acid
CID 89203120
(2E)-2-[2-[2-(4-acetylpiperazin-1-ium-1-ylidene)-3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid
CID 91278512
2-[2-[3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-(1-ethoxyethenyl)piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid
CID 72655777
5-[[3-amino-5-[[6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]benzoyl]amino]naphthalene-2-sulfonic acid
CID 20605078
2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indol-3-ium-7-sulfonic acid
CID 72502482
6-(4-methylphenyl)sulfonylnaphthalene-2-carboxylic acid
CID 101126034
6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hepta-1,3,5-trienyl]-1,1-dimethyl-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-3-yl]hexanoic acid
CID 72655920
6-[[7-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,3-disulfonic acid
CID 21053607
CID 140583398
CID 140583398
2-[(2E)-2-[2-[3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1,7-trimethylbenzo[e]indol-3-yl]ethanesulfonic acid
CID 59098562
6-hydroxy-5-(5-methylbenzotriazol-2-yl)naphthalene-2-sulfonic acid
CID 102249844

Frequently Asked Questions

What is the IUPAC name of 4-[17,17,23,23-tetramethyl-25-(4-methylphenyl)-31-sulfo-9-(trioxidanylsulfanyl)-20-oxa-15-aza-25-azonianonacyclo[19.15.0.03,19.04,13.06,11.014,18.022,26.027,36.029,34]hexatriaconta-1,3(19),4(13),5,7,9,11,14(18),21,25,27(36),28,30,32,34-pentadecaen-15-yl]benzoic acid?
The IUPAC name of 4-[17,17,23,23-tetramethyl-25-(4-methylphenyl)-31-sulfo-9-(trioxidanylsulfanyl)-20-oxa-15-aza-25-azonianonacyclo[19.15.0.03,19.04,13.06,11.014,18.022,26.027,36.029,34]hexatriaconta-1,3(19),4(13),5,7,9,11,14(18),21,25,27(36),28,30,32,34-pentadecaen-15-yl]benzoic acid (CID 21019102) is 4-[17,17,23,23-tetramethyl-25-(4-methylphenyl)-31-sulfo-9-(trioxidanylsulfanyl)-20-oxa-15-aza-25-azonianonacyclo[19.15.0.03,19.04,13.06,11.014,18.022,26.027,36.029,34]hexatriaconta-1,3(19),4(13),5,7,9,11,14(18),21,25,27(36),28,30,32,34-pentadecaen-15-yl]benzoic acid.
What is the SMILES notation for 4-[17,17,23,23-tetramethyl-25-(4-methylphenyl)-31-sulfo-9-(trioxidanylsulfanyl)-20-oxa-15-aza-25-azonianonacyclo[19.15.0.03,19.04,13.06,11.014,18.022,26.027,36.029,34]hexatriaconta-1,3(19),4(13),5,7,9,11,14(18),21,25,27(36),28,30,32,34-pentadecaen-15-yl]benzoic acid?
The canonical SMILES for 4-[17,17,23,23-tetramethyl-25-(4-methylphenyl)-31-sulfo-9-(trioxidanylsulfanyl)-20-oxa-15-aza-25-azonianonacyclo[19.15.0.03,19.04,13.06,11.014,18.022,26.027,36.029,34]hexatriaconta-1,3(19),4(13),5,7,9,11,14(18),21,25,27(36),28,30,32,34-pentadecaen-15-yl]benzoic acid is Cc1ccc([N+]2=c3c(c4c(c5cc6ccc(S(=O)(=O)O)cc6cc35)=Cc3c(c5c(c6cc7cc(SOOO)ccc7cc36)N(c3ccc(C(=O)O)cc3)CC5(C)C)O4)C(C)(C)C2)cc1.
What is the InChIKey of 4-[17,17,23,23-tetramethyl-25-(4-methylphenyl)-31-sulfo-9-(trioxidanylsulfanyl)-20-oxa-15-aza-25-azonianonacyclo[19.15.0.03,19.04,13.06,11.014,18.022,26.027,36.029,34]hexatriaconta-1,3(19),4(13),5,7,9,11,14(18),21,25,27(36),28,30,32,34-pentadecaen-15-yl]benzoic acid?
The InChIKey is DPVFOICLWRTHPP-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H40N2O9S2/c1-27-6-12-33(13-7-27)52-25-50(2,3)44-46(52)40-23-32-19-36(64(57,58)59)17-11-30(32)21-38(40)42-24-41-37-20-29-10-16-35(63-62-61-56)18-31(29)22-39(37)45-43(47(41)60-48(42)44)51(4,5)26-53(45)34-14-8-28(9-15-34)49(54)55/h6-24H,25-26H2,1-5H3,(H2-,54,55,56,57,58,59)/p+1.
What are the key properties of 4-[17,17,23,23-tetramethyl-25-(4-methylphenyl)-31-sulfo-9-(trioxidanylsulfanyl)-20-oxa-15-aza-25-azonianonacyclo[19.15.0.03,19.04,13.06,11.014,18.022,26.027,36.029,34]hexatriaconta-1,3(19),4(13),5,7,9,11,14(18),21,25,27(36),28,30,32,34-pentadecaen-15-yl]benzoic acid?
4-[17,17,23,23-tetramethyl-25-(4-methylphenyl)-31-sulfo-9-(trioxidanylsulfanyl)-20-oxa-15-aza-25-azonianonacyclo[19.15.0.03,19.04,13.06,11.014,18.022,26.027,36.029,34]hexatriaconta-1,3(19),4(13),5,7,9,11,14(18),21,25,27(36),28,30,32,34-pentadecaen-15-yl]benzoic acid has a molecular weight of 890.03 g/mol, XLogP of 10.46, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[17,17,23,23-tetramethyl-25-(4-methylphenyl)-31-sulfo-9-(trioxidanylsulfanyl)-20-oxa-15-aza-25-azonianonacyclo[19.15.0.03,19.04,13.06,11.014,18.022,26.027,36.029,34]hexatriaconta-1,3(19),4(13),5,7,9,11,14(18),21,25,27(36),28,30,32,34-pentadecaen-15-yl]benzoic acid is sourced from PubChem (CID 21019102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).