2-[6-[[2,5-dimethoxy-4-[[2-methoxy-4-[[8-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid

C49H40N8O15S3 — CID 137194676

About 2-[6-[[2,5-dimethoxy-4-[[2-methoxy-4-[[8-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid

2-[6-[[2,5-dimethoxy-4-[[2-methoxy-4-[[8-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid (PubChem CID 137194676) has the molecular formula C49H40N8O15S3 and a molecular weight of 1077.10 g/mol. Its IUPAC name is 2-[6-[[2,5-dimethoxy-4-[[2-methoxy-4-[[8-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid.

Molecular Properties

• Compound Name: 2-[6-[[2,5-dimethoxy-4-[[2-methoxy-4-[[8-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
• PubChem CID: 137194676
• Molecular Formula: C49H40N8O15S3
• Molecular Weight: 1077.10 g/mol
• Exact Mass: 1076.18
• IUPAC Name: 2-[6-[[2,5-dimethoxy-4-[[2-methoxy-4-[[8-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
• SMILES: COc1cc(C(=O)Nc2ccc3cccc(OCCCS(=O)(=O)O)c3c2)ccc1/N=N/c1cc(OC)c(/N=N/c2ccc3cc(-n4nc5ccc6c(S(=O)(=O)O)cc(S(=O)(=O)O)cc6c5n4)ccc3c2O)cc1OC
• InChI: InChI=1S/C49H40N8O15S3/c1-69-43-21-29(49(59)50-30-11-8-27-6-4-7-42(35(27)22-30)72-18-5-19-73(60,61)62)10-15-37(43)51-53-40-25-45(71-3)41(26-44(40)70-2)54-52-39-16-9-28-20-31(12-13-33(28)48(39)58)57-55-38-17-14-34-36(47(38)56-57)23-32(74(63,64)65)24-46(34)75(66,67)68/h4,6-17,20-26,58H,5,18-19H2,1-3H3,(H,50,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/b53-51+,54-52+
• InChIKey: MRDVAAWCLBWQFN-NQOGYPPHSA-N
• XLogP: 9.84
• TPSA: 329.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.10
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[2,5-dimethoxy-4-[[2-methoxy-4-[[8-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid?

The IUPAC name of 2-[6-[[2,5-dimethoxy-4-[[2-methoxy-4-[[8-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid (CID 137194676) is 2-[6-[[2,5-dimethoxy-4-[[2-methoxy-4-[[8-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid.

What is the SMILES notation for 2-[6-[[2,5-dimethoxy-4-[[2-methoxy-4-[[8-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid?

The canonical SMILES for 2-[6-[[2,5-dimethoxy-4-[[2-methoxy-4-[[8-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid is COc1cc(C(=O)Nc2ccc3cccc(OCCCS(=O)(=O)O)c3c2)ccc1/N=N/c1cc(OC)c(/N=N/c2ccc3cc(-n4nc5ccc6c(S(=O)(=O)O)cc(S(=O)(=O)O)cc6c5n4)ccc3c2O)cc1OC.

What is the InChIKey of 2-[6-[[2,5-dimethoxy-4-[[2-methoxy-4-[[8-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid?

The InChIKey is MRDVAAWCLBWQFN-NQOGYPPHSA-N. The full InChI is InChI=1S/C49H40N8O15S3/c1-69-43-21-29(49(59)50-30-11-8-27-6-4-7-42(35(27)22-30)72-18-5-19-73(60,61)62)10-15-37(43)51-53-40-25-45(71-3)41(26-44(40)70-2)54-52-39-16-9-28-20-31(12-13-33(28)48(39)58)57-55-38-17-14-34-36(47(38)56-57)23-32(74(63,64)65)24-46(34)75(66,67)68/h4,6-17,20-26,58H,5,18-19H2,1-3H3,(H,50,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/b53-51+,54-52+.

What are the key properties of 2-[6-[[2,5-dimethoxy-4-[[2-methoxy-4-[[8-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid?

2-[6-[[2,5-dimethoxy-4-[[2-methoxy-4-[[8-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid has a molecular weight of 1077.10 g/mol, XLogP of 9.84, 17 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[2,5-dimethoxy-4-[[2-methoxy-4-[[8-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid is sourced from PubChem (CID 137194676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).