3-[[4-[[N-carbamoyl-N'-[1-[3-(carbamoylamino)-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]anilino]ethenyl]carbamimidoyl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid

C38H33N11O14S4 — CID 173470870

About 3-[[4-[[N-carbamoyl-N'-[1-[3-(carbamoylamino)-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]anilino]ethenyl]carbamimidoyl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid

3-[[4-[[N-carbamoyl-N'-[1-[3-(carbamoylamino)-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]anilino]ethenyl]carbamimidoyl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 173470870) has the molecular formula C38H33N11O14S4 and a molecular weight of 996.01 g/mol. Its IUPAC name is 3-[[4-[[N-carbamoyl-N'-[1-[3-(carbamoylamino)-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]anilino]ethenyl]carbamimidoyl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[[N-carbamoyl-N'-[1-[3-(carbamoylamino)-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]anilino]ethenyl]carbamimidoyl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
• PubChem CID: 173470870
• Molecular Formula: C38H33N11O14S4
• Molecular Weight: 996.01 g/mol
• Exact Mass: 995.11
• IUPAC Name: 3-[[4-[[N-carbamoyl-N'-[1-[3-(carbamoylamino)-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]anilino]ethenyl]carbamimidoyl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
• SMILES: C=C(N=C(NC(N)=O)Nc1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c(C)c1)Nc1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c(NC(N)=O)c1
• InChI: InChI=1S/C38H33N11O14S4/c1-19-13-21(9-11-29(19)48-46-23-14-27-25(34(17-23)66(58,59)60)5-3-7-32(27)64(52,53)54)43-38(45-37(40)51)42-20(2)41-22-10-12-30(31(16-22)44-36(39)50)49-47-24-15-28-26(35(18-24)67(61,62)63)6-4-8-33(28)65(55,56)57/h3-18,41H,2H2,1H3,(H3,39,44,50)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H4,40,42,43,45,51)/b48-46+,49-47+
• InChIKey: CRVAXACPRCZZKW-ROHDNENLSA-N
• XLogP: 6.63
• TPSA: 413.58 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	996.01
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[N-carbamoyl-N'-[1-[3-(carbamoylamino)-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]anilino]ethenyl]carbamimidoyl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The IUPAC name of 3-[[4-[[N-carbamoyl-N'-[1-[3-(carbamoylamino)-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]anilino]ethenyl]carbamimidoyl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid (CID 173470870) is 3-[[4-[[N-carbamoyl-N'-[1-[3-(carbamoylamino)-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]anilino]ethenyl]carbamimidoyl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid.

What is the SMILES notation for 3-[[4-[[N-carbamoyl-N'-[1-[3-(carbamoylamino)-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]anilino]ethenyl]carbamimidoyl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The canonical SMILES for 3-[[4-[[N-carbamoyl-N'-[1-[3-(carbamoylamino)-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]anilino]ethenyl]carbamimidoyl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid is C=C(N=C(NC(N)=O)Nc1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c(C)c1)Nc1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c(NC(N)=O)c1.

What is the InChIKey of 3-[[4-[[N-carbamoyl-N'-[1-[3-(carbamoylamino)-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]anilino]ethenyl]carbamimidoyl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The InChIKey is CRVAXACPRCZZKW-ROHDNENLSA-N. The full InChI is InChI=1S/C38H33N11O14S4/c1-19-13-21(9-11-29(19)48-46-23-14-27-25(34(17-23)66(58,59)60)5-3-7-32(27)64(52,53)54)43-38(45-37(40)51)42-20(2)41-22-10-12-30(31(16-22)44-36(39)50)49-47-24-15-28-26(35(18-24)67(61,62)63)6-4-8-33(28)65(55,56)57/h3-18,41H,2H2,1H3,(H3,39,44,50)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H4,40,42,43,45,51)/b48-46+,49-47+.

What are the key properties of 3-[[4-[[N-carbamoyl-N'-[1-[3-(carbamoylamino)-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]anilino]ethenyl]carbamimidoyl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid?

3-[[4-[[N-carbamoyl-N'-[1-[3-(carbamoylamino)-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]anilino]ethenyl]carbamimidoyl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 996.01 g/mol, XLogP of 6.63, 13 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[N-carbamoyl-N'-[1-[3-(carbamoylamino)-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]anilino]ethenyl]carbamimidoyl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 173470870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).