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

C51H40N2O10S3-2 — CID 21019105

IUPAC17,17,23,23-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
SMILESCc1ccc([N+]2=c3c(c4c(c5cc6ccc(S(=O)(=O)[O-])cc6cc35)=Cc3c(c5c(c6cc7cc(SOO[O-])ccc7cc36)N(Cc3ccc(SOO[O-])cc3)CC5(C)C)O4)C(C)(C)C2)cc1
InChIInChI=1S/C51H42N2O10S3/c1-28-6-12-34(13-7-28)53-27-51(4,5)45-47(53)41-23-33-19-37(66(56,57)58)17-11-31(33)21-39(41)43-24-42-38-20-30-10-16-36(65-63-61-55)18-32(30)22-40(38)46-44(48(42)59-49(43)45)50(2,3)26-52(46)25-29-8-14-35(15-9-29)64-62-60-54/h6-24H,25-27H2,1-5H3,(H2-,54,55,56,57,58)/p-2
InChIKeyPKZHCXJHNMECKI-UHFFFAOYSA-L
MW937.09 g/mol
LogP8.32
Rot. Bonds10

About 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

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 (PubChem CID 21019105) has the molecular formula C51H40N2O10S3-2 and a molecular weight of 937.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17,17,23,23-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
PubChem CID21019105
Molecular FormulaC51H40N2O10S3-2
Molecular Weight937.09 g/mol
Exact Mass936.19
IUPAC Name17,17,23,23-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
SMILESCc1ccc([N+]2=c3c(c4c(c5cc6ccc(S(=O)(=O)[O-])cc6cc35)=Cc3c(c5c(c6cc7cc(SOO[O-])ccc7cc36)N(Cc3ccc(SOO[O-])cc3)CC5(C)C)O4)C(C)(C)C2)cc1
InChIInChI=1S/C51H42N2O10S3/c1-28-6-12-34(13-7-28)53-27-51(4,5)45-47(53)41-23-33-19-37(66(56,57)58)17-11-31(33)21-39(41)43-24-42-38-20-30-10-16-36(65-63-61-55)18-32(30)22-40(38)46-44(48(42)59-49(43)45)50(2,3)26-52(46)25-29-8-14-35(15-9-29)64-62-60-54/h6-24H,25-27H2,1-5H3,(H2-,54,55,56,57,58)/p-2
InChIKeyPKZHCXJHNMECKI-UHFFFAOYSA-L
XLogP8.32
TPSA155.72 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.09
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(2E)-2-[(2E)-2-[2-chloro-3-[2-(1,1,3-trimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl)ethyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole-7-sulfonate
CID 58817010
5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 169293338
sodium [1-(7-oxidoperoxysulfanylbenzo[e]benzotriazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate
CID 59449354
disodium;7-oxidoperoxysulfanyl-4-propan-2-ylnaphthalene-2-sulfonate
CID 23547346
(2E)-2-[2-[3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)cyclopenta[a]naphthalen-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indole-7-sulfonate
CID 91060960
3-[[(3-oxidoperoxysulfanylphenyl)methyl-[(3-sulfonatophenyl)methyl]amino]methyl]benzenesulfonate
CID 21023408
dipotassium;(2E)-1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-2-[(E)-3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
CID 59576257
tetrasodium;7-oxidoperoxysulfanyl-3-[[4-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate
CID 21053519
disodium;9-butan-2-yl-6-oxidoperoxysulfanylcarbazole-3-sulfonate
CID 58783011
disodium;6-[[4-anilino-6-[(6-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-2-sulfonate
CID 58716222
disodium;2-[2-(4-methylphenyl)sulfonyloxynaphthalen-1-yl]-6-oxidoperoxysulfanylbenzo[e]benzotriazole-8-sulfonate
CID 59449296

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc([N+]2=c3c(c4c(c5cc6ccc(S(=O)(=O)[O-])cc6cc35)=Cc3c(c5c(c6cc7cc(SOO[O-])ccc7cc36)N(Cc3ccc(SOO[O-])cc3)CC5(C)C)O4)C(C)(C)C2)cc1.
What is the InChIKey of 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?
The InChIKey is PKZHCXJHNMECKI-UHFFFAOYSA-L. The full InChI is InChI=1S/C51H42N2O10S3/c1-28-6-12-34(13-7-28)53-27-51(4,5)45-47(53)41-23-33-19-37(66(56,57)58)17-11-31(33)21-39(41)43-24-42-38-20-30-10-16-36(65-63-61-55)18-32(30)22-40(38)46-44(48(42)59-49(43)45)50(2,3)26-52(46)25-29-8-14-35(15-9-29)64-62-60-54/h6-24H,25-27H2,1-5H3,(H2-,54,55,56,57,58)/p-2.
What are the key properties of 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?
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 has a molecular weight of 937.09 g/mol, XLogP of 8.32, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21019105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).