tetrasodium;tris(2-[[6-hydroxy-2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid);2-[[2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-sulfonatophenyl]imino-6-oxido-1H-1,3,5-triazin-4-ylidene]amino]benzoate

C160H104N28Na4O60S12 — CID 170850283

IUPACtetrasodium;tris(2-[[6-hydroxy-2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid);2-[[2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-sulfonatophenyl]imino-6-oxido-1H-1,3,5-triazin-4-ylidene]amino]benzoate
SMILESCn1c(=O)c(C(=O)c2cccc(S(=O)(=O)O)c2)c2c3c(c(Nc4cc(/N=c5\[nH]c(O)n/c(=N\c6ccccc6C(=O)O)[nH]5)c(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2.Cn1c(=O)c(C(=O)c2cccc(S(=O)(=O)O)c2)c2c3c(c(Nc4cc(/N=c5\[nH]c(O)n/c(=N\c6ccccc6C(=O)O)[nH]5)c(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2.Cn1c(=O)c(C(=O)c2cccc(S(=O)(=O)O)c2)c2c3c(c(Nc4cc(/N=c5\[nH]c(O)n/c(=N\c6ccccc6C(=O)O)[nH]5)c(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2.Cn1c(=O)c(C(=O)c2cccc(S(=O)(=O)[O-])c2)c2c3c(c(Nc4cc(/N=c5\[nH]c([O-])n/c(=N\c6ccccc6C(=O)[O-])[nH]5)c(S(=O)(=O)O)cc4S(=O)(=O)[O-])ccc31)C(=O)c1ccccc1-2.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/4C40H27N7O15S3.4Na/c4*1-47-27-14-13-24(31-32(27)30(20-9-2-3-10-21(20)35(31)49)33(36(47)50)34(48)18-7-6-8-19(15-18)63(54,55)56)41-25-16-26(29(65(60,61)62)17-28(25)64(57,58)59)43-39-44-38(45-40(53)46-39)42-23-12-5-4-11-22(23)37(51)52;;;;/h4*2-17,41H,1H3,(H,51,52)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H3,42,43,44,45,46,53);;;;/q;;;;4*+1/p-4
InChIKeyOAAWNGHVVGYCOC-UHFFFAOYSA-J
MW3855.49 g/mol
LogP-1.10
Rot. Bonds40

About tetrasodium;tris(2-[[6-hydroxy-2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid);2-[[2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-sulfonatophenyl]imino-6-oxido-1H-1,3,5-triazin-4-ylidene]amino]benzoate

tetrasodium;tris(2-[[6-hydroxy-2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid);2-[[2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-sulfonatophenyl]imino-6-oxido-1H-1,3,5-triazin-4-ylidene]amino]benzoate (PubChem CID 170850283) has the molecular formula C160H104N28Na4O60S12 and a molecular weight of 3855.49 g/mol. Its IUPAC name is tetrasodium;tris(2-[[6-hydroxy-2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid);2-[[2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-sulfonatophenyl]imino-6-oxido-1H-1,3,5-triazin-4-ylidene]amino]benzoate.

Molecular Properties

Compound Nametetrasodium;tris(2-[[6-hydroxy-2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid);2-[[2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-sulfonatophenyl]imino-6-oxido-1H-1,3,5-triazin-4-ylidene]amino]benzoate
PubChem CID170850283
Molecular FormulaC160H104N28Na4O60S12
Molecular Weight3855.49 g/mol
Exact Mass3852.22
IUPAC Nametetrasodium;tris(2-[[6-hydroxy-2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid);2-[[2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-sulfonatophenyl]imino-6-oxido-1H-1,3,5-triazin-4-ylidene]amino]benzoate
SMILESCn1c(=O)c(C(=O)c2cccc(S(=O)(=O)O)c2)c2c3c(c(Nc4cc(/N=c5\[nH]c(O)n/c(=N\c6ccccc6C(=O)O)[nH]5)c(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2.Cn1c(=O)c(C(=O)c2cccc(S(=O)(=O)O)c2)c2c3c(c(Nc4cc(/N=c5\[nH]c(O)n/c(=N\c6ccccc6C(=O)O)[nH]5)c(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2.Cn1c(=O)c(C(=O)c2cccc(S(=O)(=O)O)c2)c2c3c(c(Nc4cc(/N=c5\[nH]c(O)n/c(=N\c6ccccc6C(=O)O)[nH]5)c(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2.Cn1c(=O)c(C(=O)c2cccc(S(=O)(=O)[O-])c2)c2c3c(c(Nc4cc(/N=c5\[nH]c([O-])n/c(=N\c6ccccc6C(=O)[O-])[nH]5)c(S(=O)(=O)O)cc4S(=O)(=O)[O-])ccc31)C(=O)c1ccccc1-2.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/4C40H27N7O15S3.4Na/c4*1-47-27-14-13-24(31-32(27)30(20-9-2-3-10-21(20)35(31)49)33(36(47)50)34(48)18-7-6-8-19(15-18)63(54,55)56)41-25-16-26(29(65(60,61)62)17-28(25)64(57,58)59)43-39-44-38(45-40(53)46-39)42-23-12-5-4-11-22(23)37(51)52;;;;/h4*2-17,41H,1H3,(H,51,52)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H3,42,43,44,45,46,53);;;;/q;;;;4*+1/p-4
InChIKeyOAAWNGHVVGYCOC-UHFFFAOYSA-J
XLogP-1.10
TPSA1443.32 Ų
H-Bond Donors28
H-Bond Acceptors67
Rotatable Bonds40
Heavy Atoms264
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003855.49
LogP ≤ 5-1.10
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1067

Analyze tetrasodium;tris(2-[[6-hydroxy-2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid);2-[[2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-sulfonatophenyl]imino-6-oxido-1H-1,3,5-triazin-4-ylidene]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;tris(2-[[6-hydroxy-2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid);2-[[2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-sulfonatophenyl]imino-6-oxido-1H-1,3,5-triazin-4-ylidene]amino]benzoate?
The IUPAC name of tetrasodium;tris(2-[[6-hydroxy-2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid);2-[[2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-sulfonatophenyl]imino-6-oxido-1H-1,3,5-triazin-4-ylidene]amino]benzoate (CID 170850283) is tetrasodium;tris(2-[[6-hydroxy-2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid);2-[[2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-sulfonatophenyl]imino-6-oxido-1H-1,3,5-triazin-4-ylidene]amino]benzoate.
What is the SMILES notation for tetrasodium;tris(2-[[6-hydroxy-2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid);2-[[2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-sulfonatophenyl]imino-6-oxido-1H-1,3,5-triazin-4-ylidene]amino]benzoate?
The canonical SMILES for tetrasodium;tris(2-[[6-hydroxy-2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid);2-[[2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-sulfonatophenyl]imino-6-oxido-1H-1,3,5-triazin-4-ylidene]amino]benzoate is Cn1c(=O)c(C(=O)c2cccc(S(=O)(=O)O)c2)c2c3c(c(Nc4cc(/N=c5\[nH]c(O)n/c(=N\c6ccccc6C(=O)O)[nH]5)c(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2.Cn1c(=O)c(C(=O)c2cccc(S(=O)(=O)O)c2)c2c3c(c(Nc4cc(/N=c5\[nH]c(O)n/c(=N\c6ccccc6C(=O)O)[nH]5)c(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2.Cn1c(=O)c(C(=O)c2cccc(S(=O)(=O)O)c2)c2c3c(c(Nc4cc(/N=c5\[nH]c(O)n/c(=N\c6ccccc6C(=O)O)[nH]5)c(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2.Cn1c(=O)c(C(=O)c2cccc(S(=O)(=O)[O-])c2)c2c3c(c(Nc4cc(/N=c5\[nH]c([O-])n/c(=N\c6ccccc6C(=O)[O-])[nH]5)c(S(=O)(=O)O)cc4S(=O)(=O)[O-])ccc31)C(=O)c1ccccc1-2.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;tris(2-[[6-hydroxy-2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid);2-[[2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-sulfonatophenyl]imino-6-oxido-1H-1,3,5-triazin-4-ylidene]amino]benzoate?
The InChIKey is OAAWNGHVVGYCOC-UHFFFAOYSA-J. The full InChI is InChI=1S/4C40H27N7O15S3.4Na/c4*1-47-27-14-13-24(31-32(27)30(20-9-2-3-10-21(20)35(31)49)33(36(47)50)34(48)18-7-6-8-19(15-18)63(54,55)56)41-25-16-26(29(65(60,61)62)17-28(25)64(57,58)59)43-39-44-38(45-40(53)46-39)42-23-12-5-4-11-22(23)37(51)52;;;;/h4*2-17,41H,1H3,(H,51,52)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H3,42,43,44,45,46,53);;;;/q;;;;4*+1/p-4.
What are the key properties of tetrasodium;tris(2-[[6-hydroxy-2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid);2-[[2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-sulfonatophenyl]imino-6-oxido-1H-1,3,5-triazin-4-ylidene]amino]benzoate?
tetrasodium;tris(2-[[6-hydroxy-2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid);2-[[2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-sulfonatophenyl]imino-6-oxido-1H-1,3,5-triazin-4-ylidene]amino]benzoate has a molecular weight of 3855.49 g/mol, XLogP of -1.10, 40 rotatable bonds, 28 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;tris(2-[[6-hydroxy-2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid);2-[[2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-sulfonatophenyl]imino-6-oxido-1H-1,3,5-triazin-4-ylidene]amino]benzoate is sourced from PubChem (CID 170850283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).