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

C42H37N7O16S5 — CID 147958796

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

6-amino-4-hydroxy-3-[2-methyl-2-[7-sulfo-4-[2-[7-sulfo-4-[[(5-sulfonaphthalen-2-yl)amino]methylamino]naphthalen-1-yl]hydrazinyl]naphthalen-1-yl]hydrazinyl]naphthalene-2,7-disulfonic acid (PubChem CID 147958796) has the molecular formula C42H37N7O16S5 and a molecular weight of 1056.13 g/mol. Its IUPAC name is 6-amino-4-hydroxy-3-[2-methyl-2-[7-sulfo-4-[2-[7-sulfo-4-[[(5-sulfonaphthalen-2-yl)amino]methylamino]naphthalen-1-yl]hydrazinyl]naphthalen-1-yl]hydrazinyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 6-amino-4-hydroxy-3-[2-methyl-2-[7-sulfo-4-[2-[7-sulfo-4-[[(5-sulfonaphthalen-2-yl)amino]methylamino]naphthalen-1-yl]hydrazinyl]naphthalen-1-yl]hydrazinyl]naphthalene-2,7-disulfonic acid
• PubChem CID: 147958796
• Molecular Formula: C42H37N7O16S5
• Molecular Weight: 1056.13 g/mol
• Exact Mass: 1055.09
• IUPAC Name: 6-amino-4-hydroxy-3-[2-methyl-2-[7-sulfo-4-[2-[7-sulfo-4-[[(5-sulfonaphthalen-2-yl)amino]methylamino]naphthalen-1-yl]hydrazinyl]naphthalen-1-yl]hydrazinyl]naphthalene-2,7-disulfonic acid
• SMILES: CN(Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N)cc2c1O)c1ccc(NNc2ccc(NCNc3ccc4c(S(=O)(=O)O)cccc4c3)c3ccc(S(=O)(=O)O)cc23)c2ccc(S(=O)(=O)O)cc12
• InChI: InChI=1S/C42H37N7O16S5/c1-49(48-41-40(70(63,64)65)17-23-16-39(69(60,61)62)33(43)20-30(23)42(41)50)37-14-13-35(29-10-7-26(19-32(29)37)67(54,55)56)46-47-36-12-11-34(28-9-6-25(18-31(28)36)66(51,52)53)45-21-44-24-5-8-27-22(15-24)3-2-4-38(27)68(57,58)59/h2-20,44-48,50H,21,43H2,1H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)
• InChIKey: IPBKARICQLQNCA-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 381.49 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1056.13
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-amino-4-hydroxy-3-[2-methyl-2-[7-sulfo-4-[2-[7-sulfo-4-[[(5-sulfonaphthalen-2-yl)amino]methylamino]naphthalen-1-yl]hydrazinyl]naphthalen-1-yl]hydrazinyl]naphthalene-2,7-disulfonic acid (CID 147958796) is 6-amino-4-hydroxy-3-[2-methyl-2-[7-sulfo-4-[2-[7-sulfo-4-[[(5-sulfonaphthalen-2-yl)amino]methylamino]naphthalen-1-yl]hydrazinyl]naphthalen-1-yl]hydrazinyl]naphthalene-2,7-disulfonic acid.

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

The canonical SMILES for 6-amino-4-hydroxy-3-[2-methyl-2-[7-sulfo-4-[2-[7-sulfo-4-[[(5-sulfonaphthalen-2-yl)amino]methylamino]naphthalen-1-yl]hydrazinyl]naphthalen-1-yl]hydrazinyl]naphthalene-2,7-disulfonic acid is CN(Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N)cc2c1O)c1ccc(NNc2ccc(NCNc3ccc4c(S(=O)(=O)O)cccc4c3)c3ccc(S(=O)(=O)O)cc23)c2ccc(S(=O)(=O)O)cc12.

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

The InChIKey is IPBKARICQLQNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37N7O16S5/c1-49(48-41-40(70(63,64)65)17-23-16-39(69(60,61)62)33(43)20-30(23)42(41)50)37-14-13-35(29-10-7-26(19-32(29)37)67(54,55)56)46-47-36-12-11-34(28-9-6-25(18-31(28)36)66(51,52)53)45-21-44-24-5-8-27-22(15-24)3-2-4-38(27)68(57,58)59/h2-20,44-48,50H,21,43H2,1H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65).

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

6-amino-4-hydroxy-3-[2-methyl-2-[7-sulfo-4-[2-[7-sulfo-4-[[(5-sulfonaphthalen-2-yl)amino]methylamino]naphthalen-1-yl]hydrazinyl]naphthalen-1-yl]hydrazinyl]naphthalene-2,7-disulfonic acid has a molecular weight of 1056.13 g/mol, XLogP of 6.20, 15 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-hydroxy-3-[2-methyl-2-[7-sulfo-4-[2-[7-sulfo-4-[[(5-sulfonaphthalen-2-yl)amino]methylamino]naphthalen-1-yl]hydrazinyl]naphthalen-1-yl]hydrazinyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 147958796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).