6-amino-4-hydroxy-3-[2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-7-sulfonaphthalen-1-yl]hydrazinyl]naphthalene-2,7-disulfonic acid

C29H22N6O12S3 — CID 144827022

About 6-amino-4-hydroxy-3-[2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-7-sulfonaphthalen-1-yl]hydrazinyl]naphthalene-2,7-disulfonic acid

6-amino-4-hydroxy-3-[2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-7-sulfonaphthalen-1-yl]hydrazinyl]naphthalene-2,7-disulfonic acid (PubChem CID 144827022) has the molecular formula C29H22N6O12S3 and a molecular weight of 742.73 g/mol. Its IUPAC name is 6-amino-4-hydroxy-3-[2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-7-sulfonaphthalen-1-yl]hydrazinyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 6-amino-4-hydroxy-3-[2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-7-sulfonaphthalen-1-yl]hydrazinyl]naphthalene-2,7-disulfonic acid
• PubChem CID: 144827022
• Molecular Formula: C29H22N6O12S3
• Molecular Weight: 742.73 g/mol
• Exact Mass: 742.05
• IUPAC Name: 6-amino-4-hydroxy-3-[2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-7-sulfonaphthalen-1-yl]hydrazinyl]naphthalene-2,7-disulfonic acid
• SMILES: CN1C(=O)c2ccc(/N=N/c3ccc(NNc4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(N)cc5c4O)c4cc(S(=O)(=O)O)ccc34)cc2C1=O
• InChI: InChI=1S/C29H22N6O12S3/c1-35-28(37)17-4-2-14(10-20(17)29(35)38)31-32-22-6-7-23(19-11-15(48(39,40)41)3-5-16(19)22)33-34-26-25(50(45,46)47)9-13-8-24(49(42,43)44)21(30)12-18(13)27(26)36/h2-12,33-34,36H,30H2,1H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)/b32-31+
• InChIKey: NDWFCLVAOCMQGC-QNEJGDQOSA-N
• XLogP: 4.10
• TPSA: 295.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.73
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-hydroxy-3-[2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-7-sulfonaphthalen-1-yl]hydrazinyl]naphthalene-2,7-disulfonic acid?

The IUPAC name of 6-amino-4-hydroxy-3-[2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-7-sulfonaphthalen-1-yl]hydrazinyl]naphthalene-2,7-disulfonic acid (CID 144827022) is 6-amino-4-hydroxy-3-[2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-7-sulfonaphthalen-1-yl]hydrazinyl]naphthalene-2,7-disulfonic acid.

What is the SMILES notation for 6-amino-4-hydroxy-3-[2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-7-sulfonaphthalen-1-yl]hydrazinyl]naphthalene-2,7-disulfonic acid?

The canonical SMILES for 6-amino-4-hydroxy-3-[2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-7-sulfonaphthalen-1-yl]hydrazinyl]naphthalene-2,7-disulfonic acid is CN1C(=O)c2ccc(/N=N/c3ccc(NNc4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(N)cc5c4O)c4cc(S(=O)(=O)O)ccc34)cc2C1=O.

What is the InChIKey of 6-amino-4-hydroxy-3-[2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-7-sulfonaphthalen-1-yl]hydrazinyl]naphthalene-2,7-disulfonic acid?

The InChIKey is NDWFCLVAOCMQGC-QNEJGDQOSA-N. The full InChI is InChI=1S/C29H22N6O12S3/c1-35-28(37)17-4-2-14(10-20(17)29(35)38)31-32-22-6-7-23(19-11-15(48(39,40)41)3-5-16(19)22)33-34-26-25(50(45,46)47)9-13-8-24(49(42,43)44)21(30)12-18(13)27(26)36/h2-12,33-34,36H,30H2,1H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)/b32-31+.

What are the key properties of 6-amino-4-hydroxy-3-[2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-7-sulfonaphthalen-1-yl]hydrazinyl]naphthalene-2,7-disulfonic acid?

6-amino-4-hydroxy-3-[2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-7-sulfonaphthalen-1-yl]hydrazinyl]naphthalene-2,7-disulfonic acid has a molecular weight of 742.73 g/mol, XLogP of 4.10, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-hydroxy-3-[2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-7-sulfonaphthalen-1-yl]hydrazinyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 144827022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).