5-butyl-2-[[4-(4-butyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate

C34H32N2O8S2-2 — CID 171149334

IUPAC5-butyl-2-[[4-(4-butyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate
SMILESCCCCc1ccc(Nc2ccc(Nc3ccc(CCCC)cc3S(=O)(=O)[O-])c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)[O-])c1
InChIInChI=1S/C34H34N2O8S2/c1-3-5-9-21-13-15-25(29(19-21)45(39,40)41)35-27-17-18-28(32-31(27)33(37)23-11-7-8-12-24(23)34(32)38)36-26-16-14-22(10-6-4-2)20-30(26)46(42,43)44/h7-8,11-20,35-36H,3-6,9-10H2,1-2H3,(H,39,40,41)(H,42,43,44)/p-2
InChIKeyNGYPWHPOBQILDJ-UHFFFAOYSA-L
MW660.77 g/mol
LogP6.44
Rot. Bonds12

About 5-butyl-2-[[4-(4-butyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate

5-butyl-2-[[4-(4-butyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate (PubChem CID 171149334) has the molecular formula C34H32N2O8S2-2 and a molecular weight of 660.77 g/mol. Its IUPAC name is 5-butyl-2-[[4-(4-butyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate.

Molecular Properties

Compound Name5-butyl-2-[[4-(4-butyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate
PubChem CID171149334
Molecular FormulaC34H32N2O8S2-2
Molecular Weight660.77 g/mol
Exact Mass660.16
IUPAC Name5-butyl-2-[[4-(4-butyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate
SMILESCCCCc1ccc(Nc2ccc(Nc3ccc(CCCC)cc3S(=O)(=O)[O-])c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)[O-])c1
InChIInChI=1S/C34H34N2O8S2/c1-3-5-9-21-13-15-25(29(19-21)45(39,40)41)35-27-17-18-28(32-31(27)33(37)23-11-7-8-12-24(23)34(32)38)36-26-16-14-22(10-6-4-2)20-30(26)46(42,43)44/h7-8,11-20,35-36H,3-6,9-10H2,1-2H3,(H,39,40,41)(H,42,43,44)/p-2
InChIKeyNGYPWHPOBQILDJ-UHFFFAOYSA-L
XLogP6.44
TPSA172.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.77
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-butyl-2-[[4-(4-butyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

5-hexyl-2-[[4-(4-hexyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid
CID 59079121
1,4-bis(4-butylanilino)anthracene-9,10-dione;1,4-bis(3-methylanilino)anthracene-9,10-dione
CID 159658247
sodium 1-amino-4-(2-bromo-4-butyl-6-methylanilino)-9,10-dioxoanthracene-2-sulfonate
CID 140623537
sodium 3,6-dibutylnaphthalene-1-sulfonate
CID 23662405
sodium 1-amino-4-[4-[2-(4-aminophenyl)ethyl]anilino]-9,10-dioxoanthracene-2-sulfonate
CID 71625384
2-octylanthracene-9,10-dione
CID 141254876
N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butylbenzamide
CID 3089345
1-(benzylamino)-4-(butylamino)anthracene-9,10-dione
CID 13380586
2,4-dibutyl-N-(2,4-dibutylphenyl)aniline
CID 139628924
2-(4-butylanilino)naphthalene-1,4-dione
CID 10566503
2-[[9,10-dioxo-4-(2-sulfoanilino)anthracen-1-yl]amino]-5-methylbenzenesulfonic acid
CID 121242115
1,8-bis(4-dodecylanilino)anthracene-9,10-dione
CID 5463778

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[[4-(4-butyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate?
The IUPAC name of 5-butyl-2-[[4-(4-butyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate (CID 171149334) is 5-butyl-2-[[4-(4-butyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate.
What is the SMILES notation for 5-butyl-2-[[4-(4-butyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate?
The canonical SMILES for 5-butyl-2-[[4-(4-butyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate is CCCCc1ccc(Nc2ccc(Nc3ccc(CCCC)cc3S(=O)(=O)[O-])c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)[O-])c1.
What is the InChIKey of 5-butyl-2-[[4-(4-butyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate?
The InChIKey is NGYPWHPOBQILDJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H34N2O8S2/c1-3-5-9-21-13-15-25(29(19-21)45(39,40)41)35-27-17-18-28(32-31(27)33(37)23-11-7-8-12-24(23)34(32)38)36-26-16-14-22(10-6-4-2)20-30(26)46(42,43)44/h7-8,11-20,35-36H,3-6,9-10H2,1-2H3,(H,39,40,41)(H,42,43,44)/p-2.
What are the key properties of 5-butyl-2-[[4-(4-butyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate?
5-butyl-2-[[4-(4-butyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate has a molecular weight of 660.77 g/mol, XLogP of 6.44, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[[4-(4-butyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate is sourced from PubChem (CID 171149334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).