tetrasodium;4-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]naphthalene-1-sulfonate

C48H44N12Na4O16S4 — CID 173393023

IUPACtetrasodium;4-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]naphthalene-1-sulfonate
SMILESO=S(=O)([O-])c1cc(Nc2nc(Nc3ccc(S(=O)(=O)[O-])c4ccccc34)nc(N(CCO)CCO)n2)ccc1C=Cc1ccc(Nc2nc(Nc3ccc(S(=O)(=O)[O-])c4ccccc34)nc(N(CCO)CCO)n2)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C48H48N12O16S4.4Na/c61-23-19-59(20-24-62)47-55-43(53-45(57-47)51-37-15-17-39(77(65,66)67)35-7-3-1-5-33(35)37)49-31-13-11-29(41(27-31)79(71,72)73)9-10-30-12-14-32(28-42(30)80(74,75)76)50-44-54-46(58-48(56-44)60(21-25-63)22-26-64)52-38-16-18-40(78(68,69)70)36-8-4-2-6-34(36)38;;;;/h1-18,27-28,61-64H,19-26H2,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,49,51,53,55,57)(H2,50,52,54,56,58);;;;/q;4*+1/p-4
InChIKeyCLNKSBVPARASQW-UHFFFAOYSA-J
MW1265.18 g/mol
LogP-9.28
Rot. Bonds24

About tetrasodium;4-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]naphthalene-1-sulfonate

tetrasodium;4-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]naphthalene-1-sulfonate (PubChem CID 173393023) has the molecular formula C48H44N12Na4O16S4 and a molecular weight of 1265.18 g/mol. Its IUPAC name is tetrasodium;4-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]naphthalene-1-sulfonate.

Molecular Properties

Compound Nametetrasodium;4-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]naphthalene-1-sulfonate
PubChem CID173393023
Molecular FormulaC48H44N12Na4O16S4
Molecular Weight1265.18 g/mol
Exact Mass1264.15
IUPAC Nametetrasodium;4-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]naphthalene-1-sulfonate
SMILESO=S(=O)([O-])c1cc(Nc2nc(Nc3ccc(S(=O)(=O)[O-])c4ccccc34)nc(N(CCO)CCO)n2)ccc1C=Cc1ccc(Nc2nc(Nc3ccc(S(=O)(=O)[O-])c4ccccc34)nc(N(CCO)CCO)n2)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C48H48N12O16S4.4Na/c61-23-19-59(20-24-62)47-55-43(53-45(57-47)51-37-15-17-39(77(65,66)67)35-7-3-1-5-33(35)37)49-31-13-11-29(41(27-31)79(71,72)73)9-10-30-12-14-32(28-42(30)80(74,75)76)50-44-54-46(58-48(56-44)60(21-25-63)22-26-64)52-38-16-18-40(78(68,69)70)36-8-4-2-6-34(36)38;;;;/h1-18,27-28,61-64H,19-26H2,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,49,51,53,55,57)(H2,50,52,54,56,58);;;;/q;4*+1/p-4
InChIKeyCLNKSBVPARASQW-UHFFFAOYSA-J
XLogP-9.28
TPSA441.66 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001265.18
LogP ≤ 5-9.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze tetrasodium;4-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]naphthalene-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;4-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]naphthalene-1-sulfonate?
The IUPAC name of tetrasodium;4-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]naphthalene-1-sulfonate (CID 173393023) is tetrasodium;4-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]naphthalene-1-sulfonate.
What is the SMILES notation for tetrasodium;4-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]naphthalene-1-sulfonate?
The canonical SMILES for tetrasodium;4-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]naphthalene-1-sulfonate is O=S(=O)([O-])c1cc(Nc2nc(Nc3ccc(S(=O)(=O)[O-])c4ccccc34)nc(N(CCO)CCO)n2)ccc1C=Cc1ccc(Nc2nc(Nc3ccc(S(=O)(=O)[O-])c4ccccc34)nc(N(CCO)CCO)n2)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;4-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]naphthalene-1-sulfonate?
The InChIKey is CLNKSBVPARASQW-UHFFFAOYSA-J. The full InChI is InChI=1S/C48H48N12O16S4.4Na/c61-23-19-59(20-24-62)47-55-43(53-45(57-47)51-37-15-17-39(77(65,66)67)35-7-3-1-5-33(35)37)49-31-13-11-29(41(27-31)79(71,72)73)9-10-30-12-14-32(28-42(30)80(74,75)76)50-44-54-46(58-48(56-44)60(21-25-63)22-26-64)52-38-16-18-40(78(68,69)70)36-8-4-2-6-34(36)38;;;;/h1-18,27-28,61-64H,19-26H2,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,49,51,53,55,57)(H2,50,52,54,56,58);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;4-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]naphthalene-1-sulfonate?
tetrasodium;4-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]naphthalene-1-sulfonate has a molecular weight of 1265.18 g/mol, XLogP of -9.28, 24 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;4-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]naphthalene-1-sulfonate is sourced from PubChem (CID 173393023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).