1-amino-4-[3-[[4-chloro-6-[(5-methyl-5-sulfocyclohepta-1,3,6-trien-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid

C34H30ClN7O11S3 — CID 88944859

IUPAC1-amino-4-[3-[[4-chloro-6-[(5-methyl-5-sulfocyclohepta-1,3,6-trien-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
SMILESCc1c(Nc2nc(Cl)nc(NC3=CC=CC(C)(S(=O)(=O)O)C=C3)n2)c(C)c(S(=O)(=O)O)c(C)c1Nc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C34H30ClN7O11S3/c1-15-26(38-21-14-22(54(45,46)47)25(36)24-23(21)28(43)19-9-5-6-10-20(19)29(24)44)16(2)30(55(48,49)50)17(3)27(15)39-33-41-31(35)40-32(42-33)37-18-8-7-12-34(4,13-11-18)56(51,52)53/h5-14,38H,36H2,1-4H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,37,39,40,41,42)
InChIKeyCCYLSGNQAHZAKK-UHFFFAOYSA-N
MW844.31 g/mol
LogP4.86
Rot. Bonds9

About 1-amino-4-[3-[[4-chloro-6-[(5-methyl-5-sulfocyclohepta-1,3,6-trien-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid

1-amino-4-[3-[[4-chloro-6-[(5-methyl-5-sulfocyclohepta-1,3,6-trien-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 88944859) has the molecular formula C34H30ClN7O11S3 and a molecular weight of 844.31 g/mol. Its IUPAC name is 1-amino-4-[3-[[4-chloro-6-[(5-methyl-5-sulfocyclohepta-1,3,6-trien-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-[3-[[4-chloro-6-[(5-methyl-5-sulfocyclohepta-1,3,6-trien-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID88944859
Molecular FormulaC34H30ClN7O11S3
Molecular Weight844.31 g/mol
Exact Mass843.09
IUPAC Name1-amino-4-[3-[[4-chloro-6-[(5-methyl-5-sulfocyclohepta-1,3,6-trien-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
SMILESCc1c(Nc2nc(Cl)nc(NC3=CC=CC(C)(S(=O)(=O)O)C=C3)n2)c(C)c(S(=O)(=O)O)c(C)c1Nc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C34H30ClN7O11S3/c1-15-26(38-21-14-22(54(45,46)47)25(36)24-23(21)28(43)19-9-5-6-10-20(19)29(24)44)16(2)30(55(48,49)50)17(3)27(15)39-33-41-31(35)40-32(42-33)37-18-8-7-12-34(4,13-11-18)56(51,52)53/h5-14,38H,36H2,1-4H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,37,39,40,41,42)
InChIKeyCCYLSGNQAHZAKK-UHFFFAOYSA-N
XLogP4.86
TPSA298.03 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.31
LogP ≤ 54.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-amino-4-[3-[[4-chloro-6-[(5-methyl-5-sulfocyclohepta-1,3,6-trien-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[3-[[4-chloro-6-[(5-methyl-5-sulfocyclohepta-1,3,6-trien-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 1-amino-4-[3-[[4-chloro-6-[(5-methyl-5-sulfocyclohepta-1,3,6-trien-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid (CID 88944859) is 1-amino-4-[3-[[4-chloro-6-[(5-methyl-5-sulfocyclohepta-1,3,6-trien-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 1-amino-4-[3-[[4-chloro-6-[(5-methyl-5-sulfocyclohepta-1,3,6-trien-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 1-amino-4-[3-[[4-chloro-6-[(5-methyl-5-sulfocyclohepta-1,3,6-trien-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid is Cc1c(Nc2nc(Cl)nc(NC3=CC=CC(C)(S(=O)(=O)O)C=C3)n2)c(C)c(S(=O)(=O)O)c(C)c1Nc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-[3-[[4-chloro-6-[(5-methyl-5-sulfocyclohepta-1,3,6-trien-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is CCYLSGNQAHZAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClN7O11S3/c1-15-26(38-21-14-22(54(45,46)47)25(36)24-23(21)28(43)19-9-5-6-10-20(19)29(24)44)16(2)30(55(48,49)50)17(3)27(15)39-33-41-31(35)40-32(42-33)37-18-8-7-12-34(4,13-11-18)56(51,52)53/h5-14,38H,36H2,1-4H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,37,39,40,41,42).
What are the key properties of 1-amino-4-[3-[[4-chloro-6-[(5-methyl-5-sulfocyclohepta-1,3,6-trien-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid?
1-amino-4-[3-[[4-chloro-6-[(5-methyl-5-sulfocyclohepta-1,3,6-trien-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 844.31 g/mol, XLogP of 4.86, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[3-[[4-chloro-6-[(5-methyl-5-sulfocyclohepta-1,3,6-trien-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 88944859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).