6-[[3-[[3-[[5-sulfo-7-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonic acid

C35H28N4O15S4 — CID 59085170

About 6-[[3-[[3-[[5-sulfo-7-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonic acid

6-[[3-[[3-[[5-sulfo-7-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonic acid (PubChem CID 59085170) has the molecular formula C35H28N4O15S4 and a molecular weight of 872.89 g/mol. Its IUPAC name is 6-[[3-[[3-[[5-sulfo-7-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 6-[[3-[[3-[[5-sulfo-7-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonic acid
• PubChem CID: 59085170
• Molecular Formula: C35H28N4O15S4
• Molecular Weight: 872.89 g/mol
• Exact Mass: 872.04
• IUPAC Name: 6-[[3-[[3-[[5-sulfo-7-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonic acid
• SMILES: O=C(Nc1cccc(C(=O)Nc2ccc3c(S(=O)(=O)O)cc(S(O)(O)O)cc3c2)c1)Nc1cccc(C(=O)Nc2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)c1
• InChI: InChI=1S/C35H28N4O15S4/c40-33(36-25-7-9-29-21(13-25)15-27(55(43,44)45)17-31(29)57(49,50)51)19-3-1-5-23(11-19)38-35(42)39-24-6-2-4-20(12-24)34(41)37-26-8-10-30-22(14-26)16-28(56(46,47)48)18-32(30)58(52,53)54/h1-18,43-45H,(H,36,40)(H,37,41)(H2,38,39,42)(H,46,47,48)(H,49,50,51)(H,52,53,54)
• InChIKey: XFZQYLALJLLAGF-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 323.13 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	872.89
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[[3-[[5-sulfo-7-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonic acid?

The IUPAC name of 6-[[3-[[3-[[5-sulfo-7-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonic acid (CID 59085170) is 6-[[3-[[3-[[5-sulfo-7-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonic acid.

What is the SMILES notation for 6-[[3-[[3-[[5-sulfo-7-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonic acid?

The canonical SMILES for 6-[[3-[[3-[[5-sulfo-7-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonic acid is O=C(Nc1cccc(C(=O)Nc2ccc3c(S(=O)(=O)O)cc(S(O)(O)O)cc3c2)c1)Nc1cccc(C(=O)Nc2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)c1.

What is the InChIKey of 6-[[3-[[3-[[5-sulfo-7-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonic acid?

The InChIKey is XFZQYLALJLLAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N4O15S4/c40-33(36-25-7-9-29-21(13-25)15-27(55(43,44)45)17-31(29)57(49,50)51)19-3-1-5-23(11-19)38-35(42)39-24-6-2-4-20(12-24)34(41)37-26-8-10-30-22(14-26)16-28(56(46,47)48)18-32(30)58(52,53)54/h1-18,43-45H,(H,36,40)(H,37,41)(H2,38,39,42)(H,46,47,48)(H,49,50,51)(H,52,53,54).

What are the key properties of 6-[[3-[[3-[[5-sulfo-7-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonic acid?

6-[[3-[[3-[[5-sulfo-7-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonic acid has a molecular weight of 872.89 g/mol, XLogP of 6.46, 10 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[[3-[[5-sulfo-7-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 59085170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).