7-[[3-[[3-[[3-[[3-[(6,8-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid

C49H36N6O17S4 — CID 11788083

About 7-[[3-[[3-[[3-[[3-[(6,8-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid

7-[[3-[[3-[[3-[[3-[(6,8-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid (PubChem CID 11788083) has the molecular formula C49H36N6O17S4 and a molecular weight of 1109.12 g/mol. Its IUPAC name is 7-[[3-[[3-[[3-[[3-[(6,8-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 7-[[3-[[3-[[3-[[3-[(6,8-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid
• PubChem CID: 11788083
• Molecular Formula: C49H36N6O17S4
• Molecular Weight: 1109.12 g/mol
• Exact Mass: 1108.10
• IUPAC Name: 7-[[3-[[3-[[3-[[3-[(6,8-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid
• SMILES: O=C(Nc1cccc(C(=O)Nc2cccc(C(=O)Nc3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)c2)c1)Nc1cccc(C(=O)Nc2cccc(C(=O)Nc3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)c2)c1
• InChI: InChI=1S/C49H36N6O17S4/c56-45(50-33-9-1-5-29(17-33)47(58)52-37-15-13-27-21-39(73(61,62)63)25-43(41(27)23-37)75(67,68)69)31-7-3-11-35(19-31)54-49(60)55-36-12-4-8-32(20-36)46(57)51-34-10-2-6-30(18-34)48(59)53-38-16-14-28-22-40(74(64,65)66)26-44(42(28)24-38)76(70,71)72/h1-26H,(H,50,56)(H,51,57)(H,52,58)(H,53,59)(H2,54,55,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)
• InChIKey: PNUUWTHOWYZJTP-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 375.01 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1109.12
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[3-[[3-[[3-[[3-[(6,8-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid?

The IUPAC name of 7-[[3-[[3-[[3-[[3-[(6,8-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid (CID 11788083) is 7-[[3-[[3-[[3-[[3-[(6,8-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid.

What is the SMILES notation for 7-[[3-[[3-[[3-[[3-[(6,8-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid?

The canonical SMILES for 7-[[3-[[3-[[3-[[3-[(6,8-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid is O=C(Nc1cccc(C(=O)Nc2cccc(C(=O)Nc3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)c2)c1)Nc1cccc(C(=O)Nc2cccc(C(=O)Nc3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)c2)c1.

What is the InChIKey of 7-[[3-[[3-[[3-[[3-[(6,8-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid?

The InChIKey is PNUUWTHOWYZJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N6O17S4/c56-45(50-33-9-1-5-29(17-33)47(58)52-37-15-13-27-21-39(73(61,62)63)25-43(41(27)23-37)75(67,68)69)31-7-3-11-35(19-31)54-49(60)55-36-12-4-8-32(20-36)46(57)51-34-10-2-6-30(18-34)48(59)53-38-16-14-28-22-40(74(64,65)66)26-44(42(28)24-38)76(70,71)72/h1-26H,(H,50,56)(H,51,57)(H,52,58)(H,53,59)(H2,54,55,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72).

What are the key properties of 7-[[3-[[3-[[3-[[3-[(6,8-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid?

7-[[3-[[3-[[3-[[3-[(6,8-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid has a molecular weight of 1109.12 g/mol, XLogP of 7.63, 14 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[3-[[3-[[3-[[3-[(6,8-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 11788083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).