sodium 1-[4-[[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]amino]-6-(5-sulfo-2-sulfonatoanilino)-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate

C35H29N8NaO13S3 — CID 165360009

IUPACsodium 1-[4-[[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]amino]-6-(5-sulfo-2-sulfonatoanilino)-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate
SMILESNc1c(S(=O)(=O)O)cc(NC2CCC(Nc3nc(Nc4cc(S(=O)(=O)O)ccc4S(=O)(=O)[O-])nc(-[n+]4cccc(C(=O)[O-])c4)n3)CC2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIInChI=1S/C35H30N8O13S3.Na/c36-29-26(59(54,55)56)15-24(27-28(29)31(45)22-6-2-1-5-21(22)30(27)44)37-18-7-9-19(10-8-18)38-33-40-34(42-35(41-33)43-13-3-4-17(16-43)32(46)47)39-23-14-20(57(48,49)50)11-12-25(23)58(51,52)53;/h1-6,11-16,18-19H,7-10H2,(H8-,36,37,38,39,40,41,42,44,45,46,47,48,49,50,51,52,53,54,55,56);/q;+1/p-1
InChIKeyPBWOMOMNYDIVNO-UHFFFAOYSA-M
MW888.85 g/mol
LogP-2.15
Rot. Bonds11

About sodium 1-[4-[[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]amino]-6-(5-sulfo-2-sulfonatoanilino)-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate

sodium 1-[4-[[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]amino]-6-(5-sulfo-2-sulfonatoanilino)-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate (PubChem CID 165360009) has the molecular formula C35H29N8NaO13S3 and a molecular weight of 888.85 g/mol. Its IUPAC name is sodium 1-[4-[[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]amino]-6-(5-sulfo-2-sulfonatoanilino)-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Namesodium 1-[4-[[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]amino]-6-(5-sulfo-2-sulfonatoanilino)-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate
PubChem CID165360009
Molecular FormulaC35H29N8NaO13S3
Molecular Weight888.85 g/mol
Exact Mass888.09
IUPAC Namesodium 1-[4-[[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]amino]-6-(5-sulfo-2-sulfonatoanilino)-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate
SMILESNc1c(S(=O)(=O)O)cc(NC2CCC(Nc3nc(Nc4cc(S(=O)(=O)O)ccc4S(=O)(=O)[O-])nc(-[n+]4cccc(C(=O)[O-])c4)n3)CC2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIInChI=1S/C35H30N8O13S3.Na/c36-29-26(59(54,55)56)15-24(27-28(29)31(45)22-6-2-1-5-21(22)30(27)44)37-18-7-9-19(10-8-18)38-33-40-34(42-35(41-33)43-13-3-4-17(16-43)32(46)47)39-23-14-20(57(48,49)50)11-12-25(23)58(51,52)53;/h1-6,11-16,18-19H,7-10H2,(H8-,36,37,38,39,40,41,42,44,45,46,47,48,49,50,51,52,53,54,55,56);/q;+1/p-1
InChIKeyPBWOMOMNYDIVNO-UHFFFAOYSA-M
XLogP-2.15
TPSA344.87 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.85
LogP ≤ 5-2.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 1-[4-[[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]amino]-6-(5-sulfo-2-sulfonatoanilino)-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 1-[4-[[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]amino]-6-(5-sulfo-2-sulfonatoanilino)-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate?
The IUPAC name of sodium 1-[4-[[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]amino]-6-(5-sulfo-2-sulfonatoanilino)-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate (CID 165360009) is sodium 1-[4-[[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]amino]-6-(5-sulfo-2-sulfonatoanilino)-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate.
What is the SMILES notation for sodium 1-[4-[[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]amino]-6-(5-sulfo-2-sulfonatoanilino)-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate?
The canonical SMILES for sodium 1-[4-[[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]amino]-6-(5-sulfo-2-sulfonatoanilino)-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate is Nc1c(S(=O)(=O)O)cc(NC2CCC(Nc3nc(Nc4cc(S(=O)(=O)O)ccc4S(=O)(=O)[O-])nc(-[n+]4cccc(C(=O)[O-])c4)n3)CC2)c2c1C(=O)c1ccccc1C2=O.[Na+].
What is the InChIKey of sodium 1-[4-[[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]amino]-6-(5-sulfo-2-sulfonatoanilino)-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate?
The InChIKey is PBWOMOMNYDIVNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H30N8O13S3.Na/c36-29-26(59(54,55)56)15-24(27-28(29)31(45)22-6-2-1-5-21(22)30(27)44)37-18-7-9-19(10-8-18)38-33-40-34(42-35(41-33)43-13-3-4-17(16-43)32(46)47)39-23-14-20(57(48,49)50)11-12-25(23)58(51,52)53;/h1-6,11-16,18-19H,7-10H2,(H8-,36,37,38,39,40,41,42,44,45,46,47,48,49,50,51,52,53,54,55,56);/q;+1/p-1.
What are the key properties of sodium 1-[4-[[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]amino]-6-(5-sulfo-2-sulfonatoanilino)-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate?
sodium 1-[4-[[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]amino]-6-(5-sulfo-2-sulfonatoanilino)-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate has a molecular weight of 888.85 g/mol, XLogP of -2.15, 11 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[4-[[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]amino]-6-(5-sulfo-2-sulfonatoanilino)-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 165360009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).