2-methyl-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid

C29H16N2O13S3+2 — CID 123615445

IUPAC2-methyl-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid
SMILESC[n+]1c2c(S(=O)(=O)O)cc3c(=O)c4ccc(SOOO)cc4c(=O)c3c2[nH+]c2ccc3c(=O)c4ccc(S(=O)(=O)O)cc4c(=O)c3c21
InChIInChI=1S/C29H14N2O13S3/c1-31-24-19(7-6-15-22(24)29(35)17-9-12(46(37,38)39)3-5-14(17)26(15)32)30-23-21-18(10-20(25(23)31)47(40,41)42)27(33)13-4-2-11(45-44-43-36)8-16(13)28(21)34/h2-10H,1H3,(H2-,36,37,38,39,40,41,42)/p+2
InChIKeyIIABTUWFLRMUMM-UHFFFAOYSA-P
MW696.65 g/mol
LogP1.48
Rot. Bonds5

About 2-methyl-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid

2-methyl-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid (PubChem CID 123615445) has the molecular formula C29H16N2O13S3+2 and a molecular weight of 696.65 g/mol. Its IUPAC name is 2-methyl-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid.

Molecular Properties

Compound Name2-methyl-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid
PubChem CID123615445
Molecular FormulaC29H16N2O13S3+2
Molecular Weight696.65 g/mol
Exact Mass695.98
IUPAC Name2-methyl-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid
SMILESC[n+]1c2c(S(=O)(=O)O)cc3c(=O)c4ccc(SOOO)cc4c(=O)c3c2[nH+]c2ccc3c(=O)c4ccc(S(=O)(=O)O)cc4c(=O)c3c21
InChIInChI=1S/C29H14N2O13S3/c1-31-24-19(7-6-15-22(24)29(35)17-9-12(46(37,38)39)3-5-14(17)26(15)32)30-23-21-18(10-20(25(23)31)47(40,41)42)27(33)13-4-2-11(45-44-43-36)8-16(13)28(21)34/h2-10H,1H3,(H2-,36,37,38,39,40,41,42)/p+2
InChIKeyIIABTUWFLRMUMM-UHFFFAOYSA-P
XLogP1.48
TPSA233.73 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.65
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het_6666_A(2)', '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'}

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Related Compounds

15-methoxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3,6(11),7,9,13,15,17,19(28),21(26),22,24,29-tridecaene-8,30-disulfonic acid
CID 123740072
15-chloro-22-hydroxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid
CID 74047675
4-methyl-3-[[4-methyl-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 58914091
3-oxo-2-[4-[3-oxo-5-(trioxidanylsulfanyl)-1,2-benzoselenazol-2-yl]butyl]-1,2-benzoselenazole-5-sulfonic acid
CID 168831732
5,12,20,27-tetraoxo-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),3(16),4(13),6(11),7,9,14,18,21,23,25,28-dodecaene-8,30-disulfonic acid
CID 23399415
3-oxo-2-[3-oxo-5-(trioxidanylsulfanyl)-1,2-dihydroindol-2-yl]-1,2-dihydroindole-5-sulfonic acid
CID 59651291
methyl-bis(3-sulfophenyl)-[3-(trioxidanylsulfanyl)phenyl]azanium
CID 21023417
24,33-bis(trioxidanylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonic acid
CID 135978106
3-bis[3-(trioxidanylsulfanyl)phenyl]phosphanylbenzenesulfonic acid
CID 23531400
14,29-diamino-5,12,20,27-tetraoxo-15-(trioxidanylsulfanyl)-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6(11),7,9,14,17,19(28),21,23,25,29-tridecaene-8,30-disulfonic acid
CID 74047677
3-ethyl-2-[[3-ethyl-6-(trioxidanylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]diazenyl]-1,3-benzothiazol-3-ium-6-sulfonic acid
CID 89222431
5-hydroxy-6-[[2-sulfo-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135992914

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid?
The IUPAC name of 2-methyl-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid (CID 123615445) is 2-methyl-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid.
What is the SMILES notation for 2-methyl-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid?
The canonical SMILES for 2-methyl-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid is C[n+]1c2c(S(=O)(=O)O)cc3c(=O)c4ccc(SOOO)cc4c(=O)c3c2[nH+]c2ccc3c(=O)c4ccc(S(=O)(=O)O)cc4c(=O)c3c21.
What is the InChIKey of 2-methyl-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid?
The InChIKey is IIABTUWFLRMUMM-UHFFFAOYSA-P. The full InChI is InChI=1S/C29H14N2O13S3/c1-31-24-19(7-6-15-22(24)29(35)17-9-12(46(37,38)39)3-5-14(17)26(15)32)30-23-21-18(10-20(25(23)31)47(40,41)42)27(33)13-4-2-11(45-44-43-36)8-16(13)28(21)34/h2-10H,1H3,(H2-,36,37,38,39,40,41,42)/p+2.
What are the key properties of 2-methyl-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid?
2-methyl-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid has a molecular weight of 696.65 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),2,4(13),6(11),7,9,14,16,18,21(26),22,24,28-tridecaene-8,30-disulfonic acid is sourced from PubChem (CID 123615445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).