25,33-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-6,15-disulfonic acid

C50H28N10O10S2 — CID 136845853

IUPAC25,33-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-6,15-disulfonic acid
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc2c(c1)-c1nc-2nc2nc(nc3nc([nH]c4[nH]c(n1)c1cc(CN5C(=O)c6ccccc6C5=O)ccc41)-c1ccc(S(=O)(=O)O)cc1-3)-c1ccc(S(=O)(=O)O)cc1-2
InChIInChI=1S/C50H28N10O10S2/c61-47-31-5-1-2-6-32(31)48(62)59(47)21-23-9-13-27-35(17-23)43-52-39(27)51-41-29-15-11-25(71(65,66)67)19-37(29)46(55-41)57-42-30-16-12-26(72(68,69)70)20-38(30)45(56-42)54-40-28-14-10-24(18-36(28)44(53-40)58-43)22-60-49(63)33-7-3-4-8-34(33)50(60)64/h1-20H,21-22H2,(H,65,66,67)(H,68,69,70)(H2,51,52,53,54,55,56,57,58)
InChIKeyKJPWESPAQBZMAE-UHFFFAOYSA-N
MW992.97 g/mol
LogP6.86
Rot. Bonds6

About 25,33-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-6,15-disulfonic acid

25,33-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-6,15-disulfonic acid (PubChem CID 136845853) has the molecular formula C50H28N10O10S2 and a molecular weight of 992.97 g/mol. Its IUPAC name is 25,33-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-6,15-disulfonic acid.

Molecular Properties

Compound Name25,33-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-6,15-disulfonic acid
PubChem CID136845853
Molecular FormulaC50H28N10O10S2
Molecular Weight992.97 g/mol
Exact Mass992.14
IUPAC Name25,33-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-6,15-disulfonic acid
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc2c(c1)-c1nc-2nc2nc(nc3nc([nH]c4[nH]c(n1)c1cc(CN5C(=O)c6ccccc6C5=O)ccc41)-c1ccc(S(=O)(=O)O)cc1-3)-c1ccc(S(=O)(=O)O)cc1-2
InChIInChI=1S/C50H28N10O10S2/c61-47-31-5-1-2-6-32(31)48(62)59(47)21-23-9-13-27-35(17-23)43-52-39(27)51-41-29-15-11-25(71(65,66)67)19-37(29)46(55-41)57-42-30-16-12-26(72(68,69)70)20-38(30)45(56-42)54-40-28-14-10-24(18-36(28)44(53-40)58-43)22-60-49(63)33-7-3-4-8-34(33)50(60)64/h1-20H,21-22H2,(H,65,66,67)(H,68,69,70)(H2,51,52,53,54,55,56,57,58)
InChIKeyKJPWESPAQBZMAE-UHFFFAOYSA-N
XLogP6.86
TPSA292.42 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.97
LogP ≤ 56.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 25,33-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-6,15-disulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25,33-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-6,15-disulfonic acid?
The IUPAC name of 25,33-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-6,15-disulfonic acid (CID 136845853) is 25,33-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-6,15-disulfonic acid.
What is the SMILES notation for 25,33-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-6,15-disulfonic acid?
The canonical SMILES for 25,33-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-6,15-disulfonic acid is O=C1c2ccccc2C(=O)N1Cc1ccc2c(c1)-c1nc-2nc2nc(nc3nc([nH]c4[nH]c(n1)c1cc(CN5C(=O)c6ccccc6C5=O)ccc41)-c1ccc(S(=O)(=O)O)cc1-3)-c1ccc(S(=O)(=O)O)cc1-2.
What is the InChIKey of 25,33-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-6,15-disulfonic acid?
The InChIKey is KJPWESPAQBZMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N10O10S2/c61-47-31-5-1-2-6-32(31)48(62)59(47)21-23-9-13-27-35(17-23)43-52-39(27)51-41-29-15-11-25(71(65,66)67)19-37(29)46(55-41)57-42-30-16-12-26(72(68,69)70)20-38(30)45(56-42)54-40-28-14-10-24(18-36(28)44(53-40)58-43)22-60-49(63)33-7-3-4-8-34(33)50(60)64/h1-20H,21-22H2,(H,65,66,67)(H,68,69,70)(H2,51,52,53,54,55,56,57,58).
What are the key properties of 25,33-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-6,15-disulfonic acid?
25,33-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-6,15-disulfonic acid has a molecular weight of 992.97 g/mol, XLogP of 6.86, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 25,33-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-6,15-disulfonic acid is sourced from PubChem (CID 136845853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).