4-amino-6-[[4-[4-(6-azidohexanoylamino)phenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid

C28H27N7O8S2 — CID 176887530

IUPAC4-amino-6-[[4-[4-(6-azidohexanoylamino)phenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
SMILES[N-]=[N+]=NCCCCCC(=O)Nc1ccc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)cc2)cc1
InChIInChI=1S/C28H27N7O8S2/c29-27-24(45(41,42)43)16-23(44(38,39)40)21-13-14-22(28(37)26(21)27)34-33-20-11-7-18(8-12-20)17-5-9-19(10-6-17)32-25(36)4-2-1-3-15-31-35-30/h5-14,16,37H,1-4,15,29H2,(H,32,36)(H,38,39,40)(H,41,42,43)/b34-33+
InChIKeyONGUOEYUNXSPKY-JEIPZWNWSA-N
MW653.70 g/mol
LogP6.51
Rot. Bonds12

About 4-amino-6-[[4-[4-(6-azidohexanoylamino)phenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid

4-amino-6-[[4-[4-(6-azidohexanoylamino)phenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid (PubChem CID 176887530) has the molecular formula C28H27N7O8S2 and a molecular weight of 653.70 g/mol. Its IUPAC name is 4-amino-6-[[4-[4-(6-azidohexanoylamino)phenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-amino-6-[[4-[4-(6-azidohexanoylamino)phenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
PubChem CID176887530
Molecular FormulaC28H27N7O8S2
Molecular Weight653.70 g/mol
Exact Mass653.14
IUPAC Name4-amino-6-[[4-[4-(6-azidohexanoylamino)phenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
SMILES[N-]=[N+]=NCCCCCC(=O)Nc1ccc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)cc2)cc1
InChIInChI=1S/C28H27N7O8S2/c29-27-24(45(41,42)43)16-23(44(38,39)40)21-13-14-22(28(37)26(21)27)34-33-20-11-7-18(8-12-20)17-5-9-19(10-6-17)32-25(36)4-2-1-3-15-31-35-30/h5-14,16,37H,1-4,15,29H2,(H,32,36)(H,38,39,40)(H,41,42,43)/b34-33+
InChIKeyONGUOEYUNXSPKY-JEIPZWNWSA-N
XLogP6.51
TPSA257.57 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.70
LogP ≤ 56.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-amino-6-[[4-[4-(butanoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
CID 155428891
4-amino-6-[[4-[4-(carboniodidoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
CID 145397743
disodium;4-amino-6-[[4-[4-[[2-[2-(2-azidoethoxy)ethoxy]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate
CID 176887522
4-amino-6-[[4-[4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
CID 137245368
5-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 170530788
4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 163623851
sodium 3-[(4-acetamidophenyl)diazenyl]-4-amino-5-hydroxy-6-phenyldiazenylnaphthalene-1-sulfonate
CID 135666601
2-[[2-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-oxoethyl]-[2-[2-[bis(carboxymethyl)amino]ethyl-(1-hydroxy-2-oxoethyl)amino]ethyl]amino]acetic acid;gadolinium
CID 135814555
6-azido-N-(4-phenoxyphenyl)hexanamide
CID 42612296
7-azido-N-(4-phenoxyphenyl)heptanamide
CID 44817914
6-azido-N-(4-ethoxyphenyl)hexanamide
CID 42612189
9-azido-N-(4-phenoxyphenyl)nonanamide
CID 44817916

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[4-[4-(6-azidohexanoylamino)phenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid?
The IUPAC name of 4-amino-6-[[4-[4-(6-azidohexanoylamino)phenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid (CID 176887530) is 4-amino-6-[[4-[4-(6-azidohexanoylamino)phenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid.
What is the SMILES notation for 4-amino-6-[[4-[4-(6-azidohexanoylamino)phenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid?
The canonical SMILES for 4-amino-6-[[4-[4-(6-azidohexanoylamino)phenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid is [N-]=[N+]=NCCCCCC(=O)Nc1ccc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)cc2)cc1.
What is the InChIKey of 4-amino-6-[[4-[4-(6-azidohexanoylamino)phenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid?
The InChIKey is ONGUOEYUNXSPKY-JEIPZWNWSA-N. The full InChI is InChI=1S/C28H27N7O8S2/c29-27-24(45(41,42)43)16-23(44(38,39)40)21-13-14-22(28(37)26(21)27)34-33-20-11-7-18(8-12-20)17-5-9-19(10-6-17)32-25(36)4-2-1-3-15-31-35-30/h5-14,16,37H,1-4,15,29H2,(H,32,36)(H,38,39,40)(H,41,42,43)/b34-33+.
What are the key properties of 4-amino-6-[[4-[4-(6-azidohexanoylamino)phenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid?
4-amino-6-[[4-[4-(6-azidohexanoylamino)phenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid has a molecular weight of 653.70 g/mol, XLogP of 6.51, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[4-[4-(6-azidohexanoylamino)phenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid is sourced from PubChem (CID 176887530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).