3-[[4-[4-[(7-amino-2-hydroxynaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

C34H27N5O10S2 — CID 136814830

About 3-[[4-[4-[(7-amino-2-hydroxynaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

3-[[4-[4-[(7-amino-2-hydroxynaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 136814830) has the molecular formula C34H27N5O10S2 and a molecular weight of 729.75 g/mol. Its IUPAC name is 3-[[4-[4-[(7-amino-2-hydroxynaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[4-[(7-amino-2-hydroxynaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
• PubChem CID: 136814830
• Molecular Formula: C34H27N5O10S2
• Molecular Weight: 729.75 g/mol
• Exact Mass: 729.12
• IUPAC Name: 3-[[4-[4-[(7-amino-2-hydroxynaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
• SMILES: COc1cc(-c2ccc(/N=N/c3c(O)ccc4ccc(N)cc34)c(OC)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc2c1O
• InChI: InChI=1S/C34H27N5O10S2/c1-48-29-14-19(4-10-26(29)36-38-32-25-17-22(35)7-3-18(25)6-12-28(32)40)20-5-11-27(30(15-20)49-2)37-39-33-31(51(45,46)47)16-21-13-23(50(42,43)44)8-9-24(21)34(33)41/h3-17,40-41H,35H2,1-2H3,(H,42,43,44)(H,45,46,47)/b38-36+,39-37+
• InChIKey: JNHFNSICRWLXDF-NFSGFYSESA-N
• XLogP: 7.99
• TPSA: 243.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.75
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[(7-amino-2-hydroxynaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The IUPAC name of 3-[[4-[4-[(7-amino-2-hydroxynaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (CID 136814830) is 3-[[4-[4-[(7-amino-2-hydroxynaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

What is the SMILES notation for 3-[[4-[4-[(7-amino-2-hydroxynaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The canonical SMILES for 3-[[4-[4-[(7-amino-2-hydroxynaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is COc1cc(-c2ccc(/N=N/c3c(O)ccc4ccc(N)cc34)c(OC)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc2c1O.

What is the InChIKey of 3-[[4-[4-[(7-amino-2-hydroxynaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The InChIKey is JNHFNSICRWLXDF-NFSGFYSESA-N. The full InChI is InChI=1S/C34H27N5O10S2/c1-48-29-14-19(4-10-26(29)36-38-32-25-17-22(35)7-3-18(25)6-12-28(32)40)20-5-11-27(30(15-20)49-2)37-39-33-31(51(45,46)47)16-21-13-23(50(42,43)44)8-9-24(21)34(33)41/h3-17,40-41H,35H2,1-2H3,(H,42,43,44)(H,45,46,47)/b38-36+,39-37+.

What are the key properties of 3-[[4-[4-[(7-amino-2-hydroxynaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

3-[[4-[4-[(7-amino-2-hydroxynaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 729.75 g/mol, XLogP of 7.99, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-[(7-amino-2-hydroxynaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136814830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).