2-[[3-[[3-[(1,5-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,5-disulfonic acid

C35H26N4O15S4 — CID 21432863

About 2-[[3-[[3-[(1,5-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,5-disulfonic acid

2-[[3-[[3-[(1,5-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,5-disulfonic acid (PubChem CID 21432863) has the molecular formula C35H26N4O15S4 and a molecular weight of 870.87 g/mol. Its IUPAC name is 2-[[3-[[3-[(1,5-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 2-[[3-[[3-[(1,5-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,5-disulfonic acid
• PubChem CID: 21432863
• Molecular Formula: C35H26N4O15S4
• Molecular Weight: 870.87 g/mol
• Exact Mass: 870.03
• IUPAC Name: 2-[[3-[[3-[(1,5-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,5-disulfonic acid
• SMILES: O=C(Nc1cccc(C(=O)Nc2ccc3c(S(=O)(=O)O)cccc3c2S(=O)(=O)O)c1)Nc1cccc(C(=O)Nc2ccc3c(S(=O)(=O)O)cccc3c2S(=O)(=O)O)c1
• InChI: InChI=1S/C35H26N4O15S4/c40-33(38-27-15-13-23-25(31(27)57(49,50)51)9-3-11-29(23)55(43,44)45)19-5-1-7-21(17-19)36-35(42)37-22-8-2-6-20(18-22)34(41)39-28-16-14-24-26(32(28)58(52,53)54)10-4-12-30(24)56(46,47)48/h1-18H,(H,38,40)(H,39,41)(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
• InChIKey: CWXBRVQZDAYKML-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 316.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	870.87
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[3-[(1,5-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,5-disulfonic acid?

The IUPAC name of 2-[[3-[[3-[(1,5-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,5-disulfonic acid (CID 21432863) is 2-[[3-[[3-[(1,5-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,5-disulfonic acid.

What is the SMILES notation for 2-[[3-[[3-[(1,5-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,5-disulfonic acid?

The canonical SMILES for 2-[[3-[[3-[(1,5-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,5-disulfonic acid is O=C(Nc1cccc(C(=O)Nc2ccc3c(S(=O)(=O)O)cccc3c2S(=O)(=O)O)c1)Nc1cccc(C(=O)Nc2ccc3c(S(=O)(=O)O)cccc3c2S(=O)(=O)O)c1.

What is the InChIKey of 2-[[3-[[3-[(1,5-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,5-disulfonic acid?

The InChIKey is CWXBRVQZDAYKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N4O15S4/c40-33(38-27-15-13-23-25(31(27)57(49,50)51)9-3-11-29(23)55(43,44)45)19-5-1-7-21(17-19)36-35(42)37-22-8-2-6-20(18-22)34(41)39-28-16-14-24-26(32(28)58(52,53)54)10-4-12-30(24)56(46,47)48/h1-18H,(H,38,40)(H,39,41)(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54).

What are the key properties of 2-[[3-[[3-[(1,5-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,5-disulfonic acid?

2-[[3-[[3-[(1,5-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,5-disulfonic acid has a molecular weight of 870.87 g/mol, XLogP of 5.13, 10 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[3-[(1,5-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 21432863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).