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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22,24,26,28,30,32,35-nonadecaene-5,17-disulfonic acid

C32H18N8O6S2 — CID 172973543

IUPAC2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22,24,26,28,30,32,35-nonadecaene-5,17-disulfonic acid
SMILESO=S(=O)(O)c1cccc2c1/C1=N/C3=N/C(=N\C4=C5C=CCC=C5C(=N4)/N=c4\[nH]/c(c5cccc(S(=O)(=O)O)c45)=N\C2=N1)c1ccccc13
InChIInChI=1S/C32H18N8O6S2/c41-47(42,43)21-13-5-11-19-23(21)31-37-27-17-9-3-1-7-15(17)25(34-27)33-26-16-8-2-4-10-18(16)28(35-26)38-32-24-20(30(40-32)36-29(19)39-31)12-6-14-22(24)48(44,45)46/h1-3,5-14H,4H2,(H,41,42,43)(H,44,45,46)(H,33,34,35,36,37,38,39,40)
InChIKeyWIJMXEQPTXUDLQ-UHFFFAOYSA-N
MW674.68 g/mol
LogP2.84
Rot. Bonds2

About 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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22,24,26,28,30,32,35-nonadecaene-5,17-disulfonic acid

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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22,24,26,28,30,32,35-nonadecaene-5,17-disulfonic acid (PubChem CID 172973543) has the molecular formula C32H18N8O6S2 and a molecular weight of 674.68 g/mol. Its IUPAC name is 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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22,24,26,28,30,32,35-nonadecaene-5,17-disulfonic acid.

Molecular Properties

Compound Name2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22,24,26,28,30,32,35-nonadecaene-5,17-disulfonic acid
PubChem CID172973543
Molecular FormulaC32H18N8O6S2
Molecular Weight674.68 g/mol
Exact Mass674.08
IUPAC Name2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22,24,26,28,30,32,35-nonadecaene-5,17-disulfonic acid
SMILESO=S(=O)(O)c1cccc2c1/C1=N/C3=N/C(=N\C4=C5C=CCC=C5C(=N4)/N=c4\[nH]/c(c5cccc(S(=O)(=O)O)c45)=N\C2=N1)c1ccccc13
InChIInChI=1S/C32H18N8O6S2/c41-47(42,43)21-13-5-11-19-23(21)31-37-27-17-9-3-1-7-15(17)25(34-27)33-26-16-8-2-4-10-18(16)28(35-26)38-32-24-20(30(40-32)36-29(19)39-31)12-6-14-22(24)48(44,45)46/h1-3,5-14H,4H2,(H,41,42,43)(H,44,45,46)(H,33,34,35,36,37,38,39,40)
InChIKeyWIJMXEQPTXUDLQ-UHFFFAOYSA-N
XLogP2.84
TPSA211.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.68
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22,24,26,28,30,32,35-nonadecaene-5,17-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22,24,26,28,30,32,35-nonadecaene-5,17-disulfonic acid?
The IUPAC name of 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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22,24,26,28,30,32,35-nonadecaene-5,17-disulfonic acid (CID 172973543) is 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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22,24,26,28,30,32,35-nonadecaene-5,17-disulfonic acid.
What is the SMILES notation for 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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22,24,26,28,30,32,35-nonadecaene-5,17-disulfonic acid?
The canonical SMILES for 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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22,24,26,28,30,32,35-nonadecaene-5,17-disulfonic acid is O=S(=O)(O)c1cccc2c1/C1=N/C3=N/C(=N\C4=C5C=CCC=C5C(=N4)/N=c4\[nH]/c(c5cccc(S(=O)(=O)O)c45)=N\C2=N1)c1ccccc13.
What is the InChIKey of 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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22,24,26,28,30,32,35-nonadecaene-5,17-disulfonic acid?
The InChIKey is WIJMXEQPTXUDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N8O6S2/c41-47(42,43)21-13-5-11-19-23(21)31-37-27-17-9-3-1-7-15(17)25(34-27)33-26-16-8-2-4-10-18(16)28(35-26)38-32-24-20(30(40-32)36-29(19)39-31)12-6-14-22(24)48(44,45)46/h1-3,5-14H,4H2,(H,41,42,43)(H,44,45,46)(H,33,34,35,36,37,38,39,40).
What are the key properties of 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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22,24,26,28,30,32,35-nonadecaene-5,17-disulfonic acid?
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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22,24,26,28,30,32,35-nonadecaene-5,17-disulfonic acid has a molecular weight of 674.68 g/mol, XLogP of 2.84, 2 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22,24,26,28,30,32,35-nonadecaene-5,17-disulfonic acid is sourced from PubChem (CID 172973543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).