1-amino-4-[[4-[4-[(4-amino-3-sulfonaphthalen-1-yl)diazenyl]-3-propylphenyl]-2-propylphenyl]diazenyl]naphthalene-2-sulfonic acid

C38H36N6O6S2 — CID 153382275

IUPAC1-amino-4-[[4-[4-[(4-amino-3-sulfonaphthalen-1-yl)diazenyl]-3-propylphenyl]-2-propylphenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESCCCc1cc(-c2ccc(/N=N/c3cc(S(=O)(=O)O)c(N)c4ccccc34)c(CCC)c2)ccc1/N=N/c1cc(S(=O)(=O)O)c(N)c2ccccc12
InChIInChI=1S/C38H36N6O6S2/c1-3-9-25-19-23(15-17-31(25)41-43-33-21-35(51(45,46)47)37(39)29-13-7-5-11-27(29)33)24-16-18-32(26(20-24)10-4-2)42-44-34-22-36(52(48,49)50)38(40)30-14-8-6-12-28(30)34/h5-8,11-22H,3-4,9-10,39-40H2,1-2H3,(H,45,46,47)(H,48,49,50)/b43-41+,44-42+
InChIKeyWYIYXLJCWKSCOP-CHQNLTHESA-N
MW736.88 g/mol
LogP10.05
Rot. Bonds11

About 1-amino-4-[[4-[4-[(4-amino-3-sulfonaphthalen-1-yl)diazenyl]-3-propylphenyl]-2-propylphenyl]diazenyl]naphthalene-2-sulfonic acid

1-amino-4-[[4-[4-[(4-amino-3-sulfonaphthalen-1-yl)diazenyl]-3-propylphenyl]-2-propylphenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 153382275) has the molecular formula C38H36N6O6S2 and a molecular weight of 736.88 g/mol. Its IUPAC name is 1-amino-4-[[4-[4-[(4-amino-3-sulfonaphthalen-1-yl)diazenyl]-3-propylphenyl]-2-propylphenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-[[4-[4-[(4-amino-3-sulfonaphthalen-1-yl)diazenyl]-3-propylphenyl]-2-propylphenyl]diazenyl]naphthalene-2-sulfonic acid
PubChem CID153382275
Molecular FormulaC38H36N6O6S2
Molecular Weight736.88 g/mol
Exact Mass736.21
IUPAC Name1-amino-4-[[4-[4-[(4-amino-3-sulfonaphthalen-1-yl)diazenyl]-3-propylphenyl]-2-propylphenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESCCCc1cc(-c2ccc(/N=N/c3cc(S(=O)(=O)O)c(N)c4ccccc34)c(CCC)c2)ccc1/N=N/c1cc(S(=O)(=O)O)c(N)c2ccccc12
InChIInChI=1S/C38H36N6O6S2/c1-3-9-25-19-23(15-17-31(25)41-43-33-21-35(51(45,46)47)37(39)29-13-7-5-11-27(29)33)24-16-18-32(26(20-24)10-4-2)42-44-34-22-36(52(48,49)50)38(40)30-14-8-6-12-28(30)34/h5-8,11-22H,3-4,9-10,39-40H2,1-2H3,(H,45,46,47)(H,48,49,50)/b43-41+,44-42+
InChIKeyWYIYXLJCWKSCOP-CHQNLTHESA-N
XLogP10.05
TPSA210.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.88
LogP ≤ 510.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-[[4-[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid
CID 136694696
2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]-3-methylsulfanylphenyl]-2-(sulfanylmethyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 161217733
2-[(4-amino-2-ethylphenyl)diazenyl]naphthalene-1-sulfonic acid
CID 139781247
5,8-dipropylnaphthalene-1-sulfonic acid
CID 101322469
4-amino-3-[[4-[4-[(1-amino-4-sulfamoylnaphthalen-2-yl)diazenyl]-3-fluorophenyl]-2-fluorophenyl]diazenyl]naphthalene-1-sulfonamide
CID 153382327
3-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 136714850
3,4-dipropylnaphthalene-2-sulfonic acid
CID 101323866
4-amino-3-[[4-[2-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]ethynyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 2750502
2-amino-4-methyl-5-[(2-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid
CID 172851952
3-[[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 136714819
sodium;hydride;4-propylnaphthalene-2-sulfonic acid
CID 173430311
5-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid
CID 136714793

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[[4-[4-[(4-amino-3-sulfonaphthalen-1-yl)diazenyl]-3-propylphenyl]-2-propylphenyl]diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 1-amino-4-[[4-[4-[(4-amino-3-sulfonaphthalen-1-yl)diazenyl]-3-propylphenyl]-2-propylphenyl]diazenyl]naphthalene-2-sulfonic acid (CID 153382275) is 1-amino-4-[[4-[4-[(4-amino-3-sulfonaphthalen-1-yl)diazenyl]-3-propylphenyl]-2-propylphenyl]diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 1-amino-4-[[4-[4-[(4-amino-3-sulfonaphthalen-1-yl)diazenyl]-3-propylphenyl]-2-propylphenyl]diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 1-amino-4-[[4-[4-[(4-amino-3-sulfonaphthalen-1-yl)diazenyl]-3-propylphenyl]-2-propylphenyl]diazenyl]naphthalene-2-sulfonic acid is CCCc1cc(-c2ccc(/N=N/c3cc(S(=O)(=O)O)c(N)c4ccccc34)c(CCC)c2)ccc1/N=N/c1cc(S(=O)(=O)O)c(N)c2ccccc12.
What is the InChIKey of 1-amino-4-[[4-[4-[(4-amino-3-sulfonaphthalen-1-yl)diazenyl]-3-propylphenyl]-2-propylphenyl]diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is WYIYXLJCWKSCOP-CHQNLTHESA-N. The full InChI is InChI=1S/C38H36N6O6S2/c1-3-9-25-19-23(15-17-31(25)41-43-33-21-35(51(45,46)47)37(39)29-13-7-5-11-27(29)33)24-16-18-32(26(20-24)10-4-2)42-44-34-22-36(52(48,49)50)38(40)30-14-8-6-12-28(30)34/h5-8,11-22H,3-4,9-10,39-40H2,1-2H3,(H,45,46,47)(H,48,49,50)/b43-41+,44-42+.
What are the key properties of 1-amino-4-[[4-[4-[(4-amino-3-sulfonaphthalen-1-yl)diazenyl]-3-propylphenyl]-2-propylphenyl]diazenyl]naphthalene-2-sulfonic acid?
1-amino-4-[[4-[4-[(4-amino-3-sulfonaphthalen-1-yl)diazenyl]-3-propylphenyl]-2-propylphenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 736.88 g/mol, XLogP of 10.05, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[[4-[4-[(4-amino-3-sulfonaphthalen-1-yl)diazenyl]-3-propylphenyl]-2-propylphenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 153382275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).