1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-4-oxobut-2-enoyl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid

C44H30N6O18S4 — CID 57353092

IUPAC1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-4-oxobut-2-enoyl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(Nc2ccc(NC(=O)C=CC(=O)Nc3ccc(Nc4cc(S(=O)(=O)O)c(N)c5c4C(=O)c4ccccc4C5=O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C44H30N6O18S4/c45-39-31(71(63,64)65)17-27(35-37(39)43(55)23-7-3-1-5-21(23)41(35)53)47-19-9-11-25(29(15-19)69(57,58)59)49-33(51)13-14-34(52)50-26-12-10-20(16-30(26)70(60,61)62)48-28-18-32(72(66,67)68)40(46)38-36(28)42(54)22-6-2-4-8-24(22)44(38)56/h1-18,47-48H,45-46H2,(H,49,51)(H,50,52)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)
InChIKeyICSYLFBYVOQYFG-UHFFFAOYSA-N
MW1059.02 g/mol
LogP4.01
Rot. Bonds12

About 1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-4-oxobut-2-enoyl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid

1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-4-oxobut-2-enoyl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 57353092) has the molecular formula C44H30N6O18S4 and a molecular weight of 1059.02 g/mol. Its IUPAC name is 1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-4-oxobut-2-enoyl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-4-oxobut-2-enoyl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID57353092
Molecular FormulaC44H30N6O18S4
Molecular Weight1059.02 g/mol
Exact Mass1058.05
IUPAC Name1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-4-oxobut-2-enoyl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(Nc2ccc(NC(=O)C=CC(=O)Nc3ccc(Nc4cc(S(=O)(=O)O)c(N)c5c4C(=O)c4ccccc4C5=O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C44H30N6O18S4/c45-39-31(71(63,64)65)17-27(35-37(39)43(55)23-7-3-1-5-21(23)41(35)53)47-19-9-11-25(29(15-19)69(57,58)59)49-33(51)13-14-34(52)50-26-12-10-20(16-30(26)70(60,61)62)48-28-18-32(72(66,67)68)40(46)38-36(28)42(54)22-6-2-4-8-24(22)44(38)56/h1-18,47-48H,45-46H2,(H,49,51)(H,50,52)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)
InChIKeyICSYLFBYVOQYFG-UHFFFAOYSA-N
XLogP4.01
TPSA420.06 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.02
LogP ≤ 54.01
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-4-oxobut-2-enoyl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-4-oxobut-2-enoyl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-4-oxobut-2-enoyl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid (CID 57353092) is 1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-4-oxobut-2-enoyl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-4-oxobut-2-enoyl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-4-oxobut-2-enoyl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid is Nc1c(S(=O)(=O)O)cc(Nc2ccc(NC(=O)C=CC(=O)Nc3ccc(Nc4cc(S(=O)(=O)O)c(N)c5c4C(=O)c4ccccc4C5=O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-4-oxobut-2-enoyl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is ICSYLFBYVOQYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N6O18S4/c45-39-31(71(63,64)65)17-27(35-37(39)43(55)23-7-3-1-5-21(23)41(35)53)47-19-9-11-25(29(15-19)69(57,58)59)49-33(51)13-14-34(52)50-26-12-10-20(16-30(26)70(60,61)62)48-28-18-32(72(66,67)68)40(46)38-36(28)42(54)22-6-2-4-8-24(22)44(38)56/h1-18,47-48H,45-46H2,(H,49,51)(H,50,52)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68).
What are the key properties of 1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-4-oxobut-2-enoyl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid?
1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-4-oxobut-2-enoyl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 1059.02 g/mol, XLogP of 4.01, 12 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-4-oxobut-2-enoyl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 57353092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).