4-[[4-amino-6-[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid

C26H21N9O3 — CID 153266747

IUPAC4-[[4-amino-6-[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
SMILESNc1nc(/N=N/c2c(O)c(C(=O)O)cc3ccccc23)nc(N(Cc2ccccn2)Cc2ccccn2)n1
InChIInChI=1S/C26H21N9O3/c27-24-30-25(34-33-21-19-10-2-1-7-16(19)13-20(22(21)36)23(37)38)32-26(31-24)35(14-17-8-3-5-11-28-17)15-18-9-4-6-12-29-18/h1-13,36H,14-15H2,(H,37,38)(H2,27,30,31,32)/b34-33+
InChIKeyWWHWHRJLJRNJOP-JEIPZWNWSA-N
MW507.51 g/mol
LogP4.42
Rot. Bonds8

About 4-[[4-amino-6-[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid

4-[[4-amino-6-[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid (PubChem CID 153266747) has the molecular formula C26H21N9O3 and a molecular weight of 507.51 g/mol. Its IUPAC name is 4-[[4-amino-6-[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-amino-6-[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
PubChem CID153266747
Molecular FormulaC26H21N9O3
Molecular Weight507.51 g/mol
Exact Mass507.18
IUPAC Name4-[[4-amino-6-[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
SMILESNc1nc(/N=N/c2c(O)c(C(=O)O)cc3ccccc23)nc(N(Cc2ccccn2)Cc2ccccn2)n1
InChIInChI=1S/C26H21N9O3/c27-24-30-25(34-33-21-19-10-2-1-7-16(19)13-20(22(21)36)23(37)38)32-26(31-24)35(14-17-8-3-5-11-28-17)15-18-9-4-6-12-29-18/h1-13,36H,14-15H2,(H,37,38)(H2,27,30,31,32)/b34-33+
InChIKeyWWHWHRJLJRNJOP-JEIPZWNWSA-N
XLogP4.42
TPSA175.96 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.51
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

4-[[4,6-bis[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
CID 153167556
3-hydroxy-4-[(1,3,5-trimethylpyrazol-4-yl)diazenyl]naphthalene-2-carboxylic acid
CID 3108214
1-[[3-amino-4-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]naphthalene-2,6-diol
CID 146350312
4-[(2-chloro-6-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
CID 3018314
1-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]diazenyl]naphthalene-2,6-diol
CID 146993534
disodium;hydride;3-hydroxy-4-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid
CID 173040518
4-hydroxy-3-methylnaphthalene-2-carboxylic acid
CID 58932971
4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
CID 136855518
4-[(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)diazenyl]phthalic acid
CID 135783962
5-amino-6-[ethyl(pyridin-2-ylmethyl)amino]pyridine-3-carboxylic acid
CID 81439693
dizinc;4-(3-carboxy-2-hydroxynaphthalen-1-yl)-3-hydroxynaphthalene-2-carboxylic acid
CID 161380259
1-[[2-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-7-methylnaphthalen-2-ol
CID 163854351

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-6-[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid?
The IUPAC name of 4-[[4-amino-6-[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid (CID 153266747) is 4-[[4-amino-6-[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[[4-amino-6-[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid?
The canonical SMILES for 4-[[4-amino-6-[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid is Nc1nc(/N=N/c2c(O)c(C(=O)O)cc3ccccc23)nc(N(Cc2ccccn2)Cc2ccccn2)n1.
What is the InChIKey of 4-[[4-amino-6-[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid?
The InChIKey is WWHWHRJLJRNJOP-JEIPZWNWSA-N. The full InChI is InChI=1S/C26H21N9O3/c27-24-30-25(34-33-21-19-10-2-1-7-16(19)13-20(22(21)36)23(37)38)32-26(31-24)35(14-17-8-3-5-11-28-17)15-18-9-4-6-12-29-18/h1-13,36H,14-15H2,(H,37,38)(H2,27,30,31,32)/b34-33+.
What are the key properties of 4-[[4-amino-6-[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid?
4-[[4-amino-6-[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid has a molecular weight of 507.51 g/mol, XLogP of 4.42, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-6-[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 153266747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).