N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]ethanimidic acid

C41H29ClN10O18S5 — CID 136784913

About N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]ethanimidic acid

N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]ethanimidic acid (PubChem CID 136784913) has the molecular formula C41H29ClN10O18S5 and a molecular weight of 1145.52 g/mol. Its IUPAC name is N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]ethanimidic acid.

Molecular Properties

• Compound Name: N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]ethanimidic acid
• PubChem CID: 136784913
• Molecular Formula: C41H29ClN10O18S5
• Molecular Weight: 1145.52 g/mol
• Exact Mass: 1144.00
• IUPAC Name: N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]ethanimidic acid
• SMILES: C/C(O)=N/c1cc(/N=N/c2cc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3cc2S(=O)(=O)O)ccc1/N=c1\nc(Cl)[nH]/c(=N\c2cc(Nc3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)ccc2S(=O)(=O)O)[nH]1
• InChI: InChI=1S/C41H29ClN10O18S5/c1-17(53)44-26-13-20(51-52-28-15-24-18(11-32(28)74(65,66)67)10-21(71(56,57)58)14-31(24)73(62,63)64)6-8-25(26)46-40-48-39(42)49-41(50-40)47-27-12-19(7-9-30(27)72(59,60)61)45-29-16-33(75(68,69)70)36(43)35-34(29)37(54)22-4-2-3-5-23(22)38(35)55/h2-16,45H,43H2,1H3,(H,44,53)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,46,47,48,49,50)/b52-51+
• InChIKey: QVEQZZMMHOOXIZ-WYYOLBRMSA-N
• XLogP: 5.37
• TPSA: 470.54 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1145.52
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

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 N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]ethanimidic acid?

The IUPAC name of N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]ethanimidic acid (CID 136784913) is N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]ethanimidic acid.

What is the SMILES notation for N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]ethanimidic acid?

The canonical SMILES for N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]ethanimidic acid is C/C(O)=N/c1cc(/N=N/c2cc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3cc2S(=O)(=O)O)ccc1/N=c1\nc(Cl)[nH]/c(=N\c2cc(Nc3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)ccc2S(=O)(=O)O)[nH]1.

What is the InChIKey of N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]ethanimidic acid?

The InChIKey is QVEQZZMMHOOXIZ-WYYOLBRMSA-N. The full InChI is InChI=1S/C41H29ClN10O18S5/c1-17(53)44-26-13-20(51-52-28-15-24-18(11-32(28)74(65,66)67)10-21(71(56,57)58)14-31(24)73(62,63)64)6-8-25(26)46-40-48-39(42)49-41(50-40)47-27-12-19(7-9-30(27)72(59,60)61)45-29-16-33(75(68,69)70)36(43)35-34(29)37(54)22-4-2-3-5-23(22)38(35)55/h2-16,45H,43H2,1H3,(H,44,53)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,46,47,48,49,50)/b52-51+.

What are the key properties of N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]ethanimidic acid?

N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]ethanimidic acid has a molecular weight of 1145.52 g/mol, XLogP of 5.37, 12 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]ethanimidic acid is sourced from PubChem (CID 136784913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).