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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6,7-trisulfonic acid

C32H20N8O9S3 — CID 135980764

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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6,7-trisulfonic acid
SMILESO=S(=O)(O)c1cc2c3[nH]c(c2c(S(=O)(=O)O)c1S(=O)(=O)O)=Nc1[nH]c(c2ccccc12)N=c1[nH]c(c2ccccc12)=Nc1[nH]c(c2ccccc12)N=3
InChIInChI=1S/C32H20N8O9S3/c41-50(42,43)21-13-20-22(24(52(47,48)49)23(21)51(44,45)46)32-39-30-19-12-6-5-11-18(19)28(37-30)35-26-15-8-2-1-7-14(15)25(33-26)34-27-16-9-3-4-10-17(16)29(36-27)38-31(20)40-32/h1-13H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H4,33,34,35,36,37,38,39,40)
InChIKeyYXBPJMGLQKTLFO-UHFFFAOYSA-N
MW756.76 g/mol
LogP3.47
Rot. Bonds3

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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6,7-trisulfonic 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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6,7-trisulfonic acid (PubChem CID 135980764) has the molecular formula C32H20N8O9S3 and a molecular weight of 756.76 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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6,7-trisulfonic 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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6,7-trisulfonic acid
PubChem CID135980764
Molecular FormulaC32H20N8O9S3
Molecular Weight756.76 g/mol
Exact Mass756.05
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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6,7-trisulfonic acid
SMILESO=S(=O)(O)c1cc2c3[nH]c(c2c(S(=O)(=O)O)c1S(=O)(=O)O)=Nc1[nH]c(c2ccccc12)N=c1[nH]c(c2ccccc12)=Nc1[nH]c(c2ccccc12)N=3
InChIInChI=1S/C32H20N8O9S3/c41-50(42,43)21-13-20-22(24(52(47,48)49)23(21)51(44,45)46)32-39-30-19-12-6-5-11-18(19)28(37-30)35-26-15-8-2-1-7-14(15)25(33-26)34-27-16-9-3-4-10-17(16)29(36-27)38-31(20)40-32/h1-13H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H4,33,34,35,36,37,38,39,40)
InChIKeyYXBPJMGLQKTLFO-UHFFFAOYSA-N
XLogP3.47
TPSA275.71 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.76
LogP ≤ 53.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6,7-trisulfonic acid with MolForge

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Related Compounds

Cuprate(2-), (29H,31H-phthalocyanine-C,C-disulfonato(4-)-kappaN29,kappaN30,kappaN31,kappaN32)-, sodium (1:2)
CID 92030797
3,4',4'',4'''-Tetrasulfonyl copper phthalocyanine, tetra sodium salt
CID 3005642
Tetrahydrogen [29H,31H-phthalocyanine-2,9,16,23-tetrasulphonato(6-)-N29,N30,N31,N32]cobaltate(4-)
CID 159733
Direct blue 86
CID 53488190
CID 76045758
CID 76045758
CID 171666230
CID 171666230
Phthalocyanine tetrasulfonic acid
CID 135406773
CID 6013640
CID 6013640
ZN(II) Phthalocyanine tetrasulfonic acid
CID 6517763
Zinc(II) phthalocyanine trisulfonic acid
CID 75012729
Cuprate(4-), (29H,31H-phthalocyanine-2,9,16,24-tetrasulfonato(6-)-kappaN29,kappaN30,kappaN31,kappaN32)-, sodium (1:4), (SP-4-2)-
CID 12086660
Cuprate(1-), [29H,31H-phthalocyanine-2-sulfonato(3-)-kappaN29,kappaN30,kappaN31,kappaN32]-, sodium (1:1), (SP-4-2)-
CID 167057

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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6,7-trisulfonic 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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6,7-trisulfonic acid (CID 135980764) 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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6,7-trisulfonic 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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6,7-trisulfonic 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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6,7-trisulfonic acid is O=S(=O)(O)c1cc2c3[nH]c(c2c(S(=O)(=O)O)c1S(=O)(=O)O)=Nc1[nH]c(c2ccccc12)N=c1[nH]c(c2ccccc12)=Nc1[nH]c(c2ccccc12)N=3.
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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6,7-trisulfonic acid?
The InChIKey is YXBPJMGLQKTLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N8O9S3/c41-50(42,43)21-13-20-22(24(52(47,48)49)23(21)51(44,45)46)32-39-30-19-12-6-5-11-18(19)28(37-30)35-26-15-8-2-1-7-14(15)25(33-26)34-27-16-9-3-4-10-17(16)29(36-27)38-31(20)40-32/h1-13H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H4,33,34,35,36,37,38,39,40).
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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6,7-trisulfonic 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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6,7-trisulfonic acid has a molecular weight of 756.76 g/mol, XLogP of 3.47, 3 rotatable bonds, 7 hydrogen bond donors, and 10 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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6,7-trisulfonic acid is sourced from PubChem (CID 135980764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).