sodium 2-[(2-amino-8-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-5-[[4-[(3-aminooxy-3-oxopropyl)amino]-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]benzoate

C28H31N10NaO7 — CID 135763198

IUPACsodium 2-[(2-amino-8-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-5-[[4-[(3-aminooxy-3-oxopropyl)amino]-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCc1cc(O)c2c(/N=N/c3ccc(Nc4nc(NCCC(=O)ON)nc(N(CCO)CCO)n4)cc3C(=O)[O-])c(N)ccc2c1.[Na+]
InChIInChI=1S/C28H32N10O7.Na/c1-15-12-16-2-4-19(29)24(23(16)21(41)13-15)37-36-20-5-3-17(14-18(20)25(43)44)32-27-33-26(31-7-6-22(42)45-30)34-28(35-27)38(8-10-39)9-11-40;/h2-5,12-14,39-41H,6-11,29-30H2,1H3,(H,43,44)(H2,31,32,33,34,35);/q;+1/p-1/b37-36+;
InChIKeyJILOSCCJSHBEAH-ODMOXECGSA-M
MW642.61 g/mol
LogP-1.84
Rot. Bonds14

About sodium 2-[(2-amino-8-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-5-[[4-[(3-aminooxy-3-oxopropyl)amino]-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]benzoate

sodium 2-[(2-amino-8-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-5-[[4-[(3-aminooxy-3-oxopropyl)amino]-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 135763198) has the molecular formula C28H31N10NaO7 and a molecular weight of 642.61 g/mol. Its IUPAC name is sodium 2-[(2-amino-8-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-5-[[4-[(3-aminooxy-3-oxopropyl)amino]-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Namesodium 2-[(2-amino-8-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-5-[[4-[(3-aminooxy-3-oxopropyl)amino]-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID135763198
Molecular FormulaC28H31N10NaO7
Molecular Weight642.61 g/mol
Exact Mass642.23
IUPAC Namesodium 2-[(2-amino-8-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-5-[[4-[(3-aminooxy-3-oxopropyl)amino]-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCc1cc(O)c2c(/N=N/c3ccc(Nc4nc(NCCC(=O)ON)nc(N(CCO)CCO)n4)cc3C(=O)[O-])c(N)ccc2c1.[Na+]
InChIInChI=1S/C28H32N10O7.Na/c1-15-12-16-2-4-19(29)24(23(16)21(41)13-15)37-36-20-5-3-17(14-18(20)25(43)44)32-27-33-26(31-7-6-22(42)45-30)34-28(35-27)38(8-10-39)9-11-40;/h2-5,12-14,39-41H,6-11,29-30H2,1H3,(H,43,44)(H2,31,32,33,34,35);/q;+1/p-1/b37-36+;
InChIKeyJILOSCCJSHBEAH-ODMOXECGSA-M
XLogP-1.84
TPSA269.85 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.61
LogP ≤ 5-1.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[(2-amino-8-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-5-[[4-[(3-aminooxy-3-oxopropyl)amino]-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of sodium 2-[(2-amino-8-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-5-[[4-[(3-aminooxy-3-oxopropyl)amino]-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]benzoate (CID 135763198) is sodium 2-[(2-amino-8-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-5-[[4-[(3-aminooxy-3-oxopropyl)amino]-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for sodium 2-[(2-amino-8-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-5-[[4-[(3-aminooxy-3-oxopropyl)amino]-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for sodium 2-[(2-amino-8-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-5-[[4-[(3-aminooxy-3-oxopropyl)amino]-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]benzoate is Cc1cc(O)c2c(/N=N/c3ccc(Nc4nc(NCCC(=O)ON)nc(N(CCO)CCO)n4)cc3C(=O)[O-])c(N)ccc2c1.[Na+].
What is the InChIKey of sodium 2-[(2-amino-8-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-5-[[4-[(3-aminooxy-3-oxopropyl)amino]-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is JILOSCCJSHBEAH-ODMOXECGSA-M. The full InChI is InChI=1S/C28H32N10O7.Na/c1-15-12-16-2-4-19(29)24(23(16)21(41)13-15)37-36-20-5-3-17(14-18(20)25(43)44)32-27-33-26(31-7-6-22(42)45-30)34-28(35-27)38(8-10-39)9-11-40;/h2-5,12-14,39-41H,6-11,29-30H2,1H3,(H,43,44)(H2,31,32,33,34,35);/q;+1/p-1/b37-36+;.
What are the key properties of sodium 2-[(2-amino-8-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-5-[[4-[(3-aminooxy-3-oxopropyl)amino]-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]benzoate?
sodium 2-[(2-amino-8-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-5-[[4-[(3-aminooxy-3-oxopropyl)amino]-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 642.61 g/mol, XLogP of -1.84, 14 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(2-amino-8-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-5-[[4-[(3-aminooxy-3-oxopropyl)amino]-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 135763198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).