7-[[4-[[4-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid

C40H28ClN11O18S5 — CID 102195280

About 7-[[4-[[4-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid

7-[[4-[[4-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid (PubChem CID 102195280) has the molecular formula C40H28ClN11O18S5 and a molecular weight of 1146.51 g/mol. Its IUPAC name is 7-[[4-[[4-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid.

Molecular Properties

• Compound Name: 7-[[4-[[4-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
• PubChem CID: 102195280
• Molecular Formula: C40H28ClN11O18S5
• Molecular Weight: 1146.51 g/mol
• Exact Mass: 1144.99
• IUPAC Name: 7-[[4-[[4-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
• SMILES: NC(=O)Nc1cc(Nc2nc(Cl)nc(Nc3cc(Nc4cc(S(=O)(=O)O)c(N)c5c4C(=O)c4ccccc4C5=O)cc(S(=O)(=O)O)c3)n2)ccc1/N=N/c1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O
• InChI: InChI=1S/C40H28ClN11O18S5/c41-37-48-39(45-17-5-6-25(26(12-17)47-38(43)55)51-52-27-14-24-16(8-30(27)74(65,66)67)7-20(71(56,57)58)13-29(24)73(62,63)64)50-40(49-37)46-19-9-18(10-21(11-19)72(59,60)61)44-28-15-31(75(68,69)70)34(42)33-32(28)35(53)22-3-1-2-4-23(22)36(33)54/h1-15,44H,42H2,(H3,43,47,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,45,46,48,49,50)/b52-51+
• InChIKey: SCQYBQOQOQAXBT-WYYOLBRMSA-N
• XLogP: 5.41
• TPSA: 486.61 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1146.51
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[[4-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid?

The IUPAC name of 7-[[4-[[4-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid (CID 102195280) is 7-[[4-[[4-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid.

What is the SMILES notation for 7-[[4-[[4-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid?

The canonical SMILES for 7-[[4-[[4-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid is NC(=O)Nc1cc(Nc2nc(Cl)nc(Nc3cc(Nc4cc(S(=O)(=O)O)c(N)c5c4C(=O)c4ccccc4C5=O)cc(S(=O)(=O)O)c3)n2)ccc1/N=N/c1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O.

What is the InChIKey of 7-[[4-[[4-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid?

The InChIKey is SCQYBQOQOQAXBT-WYYOLBRMSA-N. The full InChI is InChI=1S/C40H28ClN11O18S5/c41-37-48-39(45-17-5-6-25(26(12-17)47-38(43)55)51-52-27-14-24-16(8-30(27)74(65,66)67)7-20(71(56,57)58)13-29(24)73(62,63)64)50-40(49-37)46-19-9-18(10-21(11-19)72(59,60)61)44-28-15-31(75(68,69)70)34(42)33-32(28)35(53)22-3-1-2-4-23(22)36(33)54/h1-15,44H,42H2,(H3,43,47,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,45,46,48,49,50)/b52-51+.

What are the key properties of 7-[[4-[[4-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid?

7-[[4-[[4-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid has a molecular weight of 1146.51 g/mol, XLogP of 5.41, 14 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[[4-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid is sourced from PubChem (CID 102195280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).