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

C40H28ClN11Na5O18S5+5 — CID 139594604

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

pentasodium;7-[[4-[[4-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid (PubChem CID 139594604) has the molecular formula C40H28ClN11Na5O18S5+5 and a molecular weight of 1261.46 g/mol. Its IUPAC name is pentasodium;7-[[4-[[4-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid.

Molecular Properties

• Compound Name: pentasodium;7-[[4-[[4-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
• PubChem CID: 139594604
• Molecular Formula: C40H28ClN11Na5O18S5+5
• Molecular Weight: 1261.46 g/mol
• Exact Mass: 1259.94
• IUPAC Name: pentasodium;7-[[4-[[4-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-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)ccc3S(=O)(=O)O)n2)ccc1/N=N/c1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C40H28ClN11O18S5.5Na/c41-37-48-39(45-18-5-7-23(24(11-18)46-38(43)55)51-52-26-14-22-16(10-30(26)74(65,66)67)9-19(71(56,57)58)13-29(22)73(62,63)64)50-40(49-37)47-25-12-17(6-8-28(25)72(59,60)61)44-27-15-31(75(68,69)70)34(42)33-32(27)35(53)20-3-1-2-4-21(20)36(33)54;;;;;/h1-15,44H,42H2,(H3,43,46,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,45,47,48,49,50);;;;;/q;5*+1/b52-51+
• InChIKey: CRPWZYNYCKUHKB-XJUZYCMFSA-N
• XLogP: -9.57
• TPSA: 486.61 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.46
LogP ≤ 5	-9.57
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 pentasodium;7-[[4-[[4-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid?

The IUPAC name of pentasodium;7-[[4-[[4-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid (CID 139594604) is pentasodium;7-[[4-[[4-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-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 pentasodium;7-[[4-[[4-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid?

The canonical SMILES for pentasodium;7-[[4-[[4-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-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)ccc3S(=O)(=O)O)n2)ccc1/N=N/c1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+].[Na+].

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

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

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

pentasodium;7-[[4-[[4-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-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 1261.46 g/mol, XLogP of -9.57, 14 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for pentasodium;7-[[4-[[4-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-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 139594604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).