sodium 1-amino-4-(2-bromo-4-butyl-6-methylanilino)-9,10-dioxoanthracene-2-sulfonate

C25H22BrN2NaO5S — CID 140623537

IUPACsodium 1-amino-4-(2-bromo-4-butyl-6-methylanilino)-9,10-dioxoanthracene-2-sulfonate
SMILESCCCCc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(Br)c1.[Na+]
InChIInChI=1S/C25H23BrN2O5S.Na/c1-3-4-7-14-10-13(2)23(17(26)11-14)28-18-12-19(34(31,32)33)22(27)21-20(18)24(29)15-8-5-6-9-16(15)25(21)30;/h5-6,8-12,28H,3-4,7,27H2,1-2H3,(H,31,32,33);/q;+1/p-1
InChIKeyLTLKSJHBAVNUSU-UHFFFAOYSA-M
MW565.42 g/mol
LogP2.11
Rot. Bonds6

About sodium 1-amino-4-(2-bromo-4-butyl-6-methylanilino)-9,10-dioxoanthracene-2-sulfonate

sodium 1-amino-4-(2-bromo-4-butyl-6-methylanilino)-9,10-dioxoanthracene-2-sulfonate (PubChem CID 140623537) has the molecular formula C25H22BrN2NaO5S and a molecular weight of 565.42 g/mol. Its IUPAC name is sodium 1-amino-4-(2-bromo-4-butyl-6-methylanilino)-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Namesodium 1-amino-4-(2-bromo-4-butyl-6-methylanilino)-9,10-dioxoanthracene-2-sulfonate
PubChem CID140623537
Molecular FormulaC25H22BrN2NaO5S
Molecular Weight565.42 g/mol
Exact Mass564.03
IUPAC Namesodium 1-amino-4-(2-bromo-4-butyl-6-methylanilino)-9,10-dioxoanthracene-2-sulfonate
SMILESCCCCc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(Br)c1.[Na+]
InChIInChI=1S/C25H23BrN2O5S.Na/c1-3-4-7-14-10-13(2)23(17(26)11-14)28-18-12-19(34(31,32)33)22(27)21-20(18)24(29)15-8-5-6-9-16(15)25(21)30;/h5-6,8-12,28H,3-4,7,27H2,1-2H3,(H,31,32,33);/q;+1/p-1
InChIKeyLTLKSJHBAVNUSU-UHFFFAOYSA-M
XLogP2.11
TPSA129.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.42
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

sodium 1-amino-4-[4-[2-(4-aminophenyl)ethyl]anilino]-9,10-dioxoanthracene-2-sulfonate
CID 71625384
5-butyl-2-[[4-(4-butyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate
CID 171149334
disodium;1-amino-9,10-dioxo-4-(4-sulfonatoanilino)anthracene-2-sulfonate
CID 59448164
1-amino-4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonate
CID 59448190
1-amino-4-(benzylsulfonylamino)-9,10-dioxoanthracene-2-sulfonate
CID 16764460
sodium 1-amino-9,10-dioxo-4-(4-phenoxyanilino)anthracene-2-sulfonate
CID 46228661
4-(4-acetylanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate
CID 91930081
sodium 1-amino-4-[3,5-bis(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonate
CID 56943845
1-amino-9,10-dioxo-4-[(8-sulfonatonaphthalen-1-yl)amino]anthracene-2-sulfonate
CID 91929994
4-(3-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate
CID 23466350
sodium 1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracene-2-sulfonate
CID 56944131
1-amino-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(2,4,6-trimethylanilino)anthracene-9,10-dione
CID 163546715

Frequently Asked Questions

What is the IUPAC name of sodium 1-amino-4-(2-bromo-4-butyl-6-methylanilino)-9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of sodium 1-amino-4-(2-bromo-4-butyl-6-methylanilino)-9,10-dioxoanthracene-2-sulfonate (CID 140623537) is sodium 1-amino-4-(2-bromo-4-butyl-6-methylanilino)-9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for sodium 1-amino-4-(2-bromo-4-butyl-6-methylanilino)-9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for sodium 1-amino-4-(2-bromo-4-butyl-6-methylanilino)-9,10-dioxoanthracene-2-sulfonate is CCCCc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(Br)c1.[Na+].
What is the InChIKey of sodium 1-amino-4-(2-bromo-4-butyl-6-methylanilino)-9,10-dioxoanthracene-2-sulfonate?
The InChIKey is LTLKSJHBAVNUSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H23BrN2O5S.Na/c1-3-4-7-14-10-13(2)23(17(26)11-14)28-18-12-19(34(31,32)33)22(27)21-20(18)24(29)15-8-5-6-9-16(15)25(21)30;/h5-6,8-12,28H,3-4,7,27H2,1-2H3,(H,31,32,33);/q;+1/p-1.
What are the key properties of sodium 1-amino-4-(2-bromo-4-butyl-6-methylanilino)-9,10-dioxoanthracene-2-sulfonate?
sodium 1-amino-4-(2-bromo-4-butyl-6-methylanilino)-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 565.42 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-amino-4-(2-bromo-4-butyl-6-methylanilino)-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 140623537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).