7-[[2-(carbamoylamino)-4-[[4-chloro-6-[[3-[[4-chloro-6-[(3-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]methyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,6-disulfonic acid;sulfur trioxide

C37H28Cl2N12O16S5 — CID 160976449

About 7-[[2-(carbamoylamino)-4-[[4-chloro-6-[[3-[[4-chloro-6-[(3-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]methyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,6-disulfonic acid;sulfur trioxide

7-[[2-(carbamoylamino)-4-[[4-chloro-6-[[3-[[4-chloro-6-[(3-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]methyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,6-disulfonic acid;sulfur trioxide (PubChem CID 160976449) has the molecular formula C37H28Cl2N12O16S5 and a molecular weight of 1127.94 g/mol. Its IUPAC name is 7-[[2-(carbamoylamino)-4-[[4-chloro-6-[[3-[[4-chloro-6-[(3-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]methyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,6-disulfonic acid;sulfur trioxide.

Molecular Properties

• Compound Name: 7-[[2-(carbamoylamino)-4-[[4-chloro-6-[[3-[[4-chloro-6-[(3-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]methyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,6-disulfonic acid;sulfur trioxide
• PubChem CID: 160976449
• Molecular Formula: C37H28Cl2N12O16S5
• Molecular Weight: 1127.94 g/mol
• Exact Mass: 1125.97
• IUPAC Name: 7-[[2-(carbamoylamino)-4-[[4-chloro-6-[[3-[[4-chloro-6-[(3-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]methyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,6-disulfonic acid;sulfur trioxide
• SMILES: NC(=O)Nc1cc(Nc2nc(Cl)nc(Cc3ccc(S(=O)(=O)O)c(Nc4nc(Cl)nc(Cc5cccc(S(=O)(=O)O)c5)n4)c3)n2)ccc1/N=N/c1cc2c(S(=O)(=O)O)cccc2cc1S(=O)(=O)O.O=S(=O)=O
• InChI: InChI=1S/C37H28Cl2N12O13S4.O3S/c38-33-45-32(14-19-7-10-29(67(59,60)61)26(12-19)43-37-47-31(44-34(39)49-37)13-18-3-1-5-22(11-18)65(53,54)55)46-36(48-33)41-21-8-9-24(25(16-21)42-35(40)52)50-51-27-17-23-20(15-30(27)68(62,63)64)4-2-6-28(23)66(56,57)58;1-4(2)3/h1-12,15-17H,13-14H2,(H3,40,42,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,41,45,46,48)(H,43,44,47,49);/b51-50+
• InChIKey: SYXYJWKACWXVOL-XRSFIUOESA-N
• XLogP: 5.07
• TPSA: 449.93 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1127.94
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 7-[[2-(carbamoylamino)-4-[[4-chloro-6-[[3-[[4-chloro-6-[(3-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]methyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,6-disulfonic acid;sulfur trioxide?

The IUPAC name of 7-[[2-(carbamoylamino)-4-[[4-chloro-6-[[3-[[4-chloro-6-[(3-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]methyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,6-disulfonic acid;sulfur trioxide (CID 160976449) is 7-[[2-(carbamoylamino)-4-[[4-chloro-6-[[3-[[4-chloro-6-[(3-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]methyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,6-disulfonic acid;sulfur trioxide.

What is the SMILES notation for 7-[[2-(carbamoylamino)-4-[[4-chloro-6-[[3-[[4-chloro-6-[(3-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]methyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,6-disulfonic acid;sulfur trioxide?

The canonical SMILES for 7-[[2-(carbamoylamino)-4-[[4-chloro-6-[[3-[[4-chloro-6-[(3-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]methyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,6-disulfonic acid;sulfur trioxide is NC(=O)Nc1cc(Nc2nc(Cl)nc(Cc3ccc(S(=O)(=O)O)c(Nc4nc(Cl)nc(Cc5cccc(S(=O)(=O)O)c5)n4)c3)n2)ccc1/N=N/c1cc2c(S(=O)(=O)O)cccc2cc1S(=O)(=O)O.O=S(=O)=O.

What is the InChIKey of 7-[[2-(carbamoylamino)-4-[[4-chloro-6-[[3-[[4-chloro-6-[(3-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]methyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,6-disulfonic acid;sulfur trioxide?

The InChIKey is SYXYJWKACWXVOL-XRSFIUOESA-N. The full InChI is InChI=1S/C37H28Cl2N12O13S4.O3S/c38-33-45-32(14-19-7-10-29(67(59,60)61)26(12-19)43-37-47-31(44-34(39)49-37)13-18-3-1-5-22(11-18)65(53,54)55)46-36(48-33)41-21-8-9-24(25(16-21)42-35(40)52)50-51-27-17-23-20(15-30(27)68(62,63)64)4-2-6-28(23)66(56,57)58;1-4(2)3/h1-12,15-17H,13-14H2,(H3,40,42,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,41,45,46,48)(H,43,44,47,49);/b51-50+;.

What are the key properties of 7-[[2-(carbamoylamino)-4-[[4-chloro-6-[[3-[[4-chloro-6-[(3-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]methyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,6-disulfonic acid;sulfur trioxide?

7-[[2-(carbamoylamino)-4-[[4-chloro-6-[[3-[[4-chloro-6-[(3-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]methyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,6-disulfonic acid;sulfur trioxide has a molecular weight of 1127.94 g/mol, XLogP of 5.07, 15 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-(carbamoylamino)-4-[[4-chloro-6-[[3-[[4-chloro-6-[(3-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]methyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,6-disulfonic acid;sulfur trioxide is sourced from PubChem (CID 160976449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).