sodium 1-amino-4-[(4-tert-butylcyclohexyl)amino]-9,10-dioxoanthracene-2-sulfonate

C24H27N2NaO5S — CID 56943839

IUPACsodium 1-amino-4-[(4-tert-butylcyclohexyl)amino]-9,10-dioxoanthracene-2-sulfonate
SMILESCC(C)(C)C1CCC(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)CC1.[Na+]
InChIInChI=1S/C24H28N2O5S.Na/c1-24(2,3)13-8-10-14(11-9-13)26-17-12-18(32(29,30)31)21(25)20-19(17)22(27)15-6-4-5-7-16(15)23(20)28;/h4-7,12-14,26H,8-11,25H2,1-3H3,(H,29,30,31);/q;+1/p-1
InChIKeyDLIGOJONVZRLTQ-UHFFFAOYSA-M
MW478.55 g/mol
LogP0.97
Rot. Bonds3

About sodium 1-amino-4-[(4-tert-butylcyclohexyl)amino]-9,10-dioxoanthracene-2-sulfonate

sodium 1-amino-4-[(4-tert-butylcyclohexyl)amino]-9,10-dioxoanthracene-2-sulfonate (PubChem CID 56943839) has the molecular formula C24H27N2NaO5S and a molecular weight of 478.55 g/mol. Its IUPAC name is sodium 1-amino-4-[(4-tert-butylcyclohexyl)amino]-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Namesodium 1-amino-4-[(4-tert-butylcyclohexyl)amino]-9,10-dioxoanthracene-2-sulfonate
PubChem CID56943839
Molecular FormulaC24H27N2NaO5S
Molecular Weight478.55 g/mol
Exact Mass478.15
IUPAC Namesodium 1-amino-4-[(4-tert-butylcyclohexyl)amino]-9,10-dioxoanthracene-2-sulfonate
SMILESCC(C)(C)C1CCC(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)CC1.[Na+]
InChIInChI=1S/C24H28N2O5S.Na/c1-24(2,3)13-8-10-14(11-9-13)26-17-12-18(32(29,30)31)21(25)20-19(17)22(27)15-6-4-5-7-16(15)23(20)28;/h4-7,12-14,26H,8-11,25H2,1-3H3,(H,29,30,31);/q;+1/p-1
InChIKeyDLIGOJONVZRLTQ-UHFFFAOYSA-M
XLogP0.97
TPSA129.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 50.97
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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Frequently Asked Questions

What is the IUPAC name of sodium 1-amino-4-[(4-tert-butylcyclohexyl)amino]-9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of sodium 1-amino-4-[(4-tert-butylcyclohexyl)amino]-9,10-dioxoanthracene-2-sulfonate (CID 56943839) is sodium 1-amino-4-[(4-tert-butylcyclohexyl)amino]-9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for sodium 1-amino-4-[(4-tert-butylcyclohexyl)amino]-9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for sodium 1-amino-4-[(4-tert-butylcyclohexyl)amino]-9,10-dioxoanthracene-2-sulfonate is CC(C)(C)C1CCC(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)CC1.[Na+].
What is the InChIKey of sodium 1-amino-4-[(4-tert-butylcyclohexyl)amino]-9,10-dioxoanthracene-2-sulfonate?
The InChIKey is DLIGOJONVZRLTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H28N2O5S.Na/c1-24(2,3)13-8-10-14(11-9-13)26-17-12-18(32(29,30)31)21(25)20-19(17)22(27)15-6-4-5-7-16(15)23(20)28;/h4-7,12-14,26H,8-11,25H2,1-3H3,(H,29,30,31);/q;+1/p-1.
What are the key properties of sodium 1-amino-4-[(4-tert-butylcyclohexyl)amino]-9,10-dioxoanthracene-2-sulfonate?
sodium 1-amino-4-[(4-tert-butylcyclohexyl)amino]-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 478.55 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-amino-4-[(4-tert-butylcyclohexyl)amino]-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 56943839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).