1-amino-9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracene-2-sulfonic acid;methane

C24H30N2O5S — CID 159730242

IUPAC1-amino-9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracene-2-sulfonic acid;methane
SMILESC.CC1CC(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)CC(C)(C)C1
InChIInChI=1S/C23H26N2O5S.CH4/c1-12-8-13(11-23(2,3)10-12)25-16-9-17(31(28,29)30)20(24)19-18(16)21(26)14-6-4-5-7-15(14)22(19)27;/h4-7,9,12-13,25H,8,10-11,24H2,1-3H3,(H,28,29,30);1H4
InChIKeyNBDMTJFSFWKGJX-UHFFFAOYSA-N
MW458.58 g/mol
LogP4.55
Rot. Bonds3

About 1-amino-9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracene-2-sulfonic acid;methane

1-amino-9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracene-2-sulfonic acid;methane (PubChem CID 159730242) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is 1-amino-9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracene-2-sulfonic acid;methane.

Molecular Properties

Compound Name1-amino-9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracene-2-sulfonic acid;methane
PubChem CID159730242
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Name1-amino-9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracene-2-sulfonic acid;methane
SMILESC.CC1CC(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)CC(C)(C)C1
InChIInChI=1S/C23H26N2O5S.CH4/c1-12-8-13(11-23(2,3)10-12)25-16-9-17(31(28,29)30)20(24)19-18(16)21(26)14-6-4-5-7-15(14)22(19)27;/h4-7,9,12-13,25H,8,10-11,24H2,1-3H3,(H,28,29,30);1H4
InChIKeyNBDMTJFSFWKGJX-UHFFFAOYSA-N
XLogP4.55
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracene-2-sulfonic acid;methane with MolForge

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Related Compounds

1-amino-4-(cyclopentylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 46228586
1-amino-4-[[4-(2-hydroxyethylamino)cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid
CID 57026545
1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3904435
sodium N-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]ethanimidate
CID 102269309
1-amino-4-[[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid
CID 3023216
1-amino-4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,5-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 71625732
sodium;1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid;hydride
CID 174871470
2-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzene-1,2-diamine
CID 118318364
N-methyl-2-[(3,3,5-trimethylcyclohexyl)amino]benzenesulfonamide
CID 43749905
sodium 1-amino-4-[(4-tert-butylcyclohexyl)amino]-9,10-dioxoanthracene-2-sulfonate
CID 56943839
CID 170850565
CID 170850565
1-amino-4-(4-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 46228693

Frequently Asked Questions

What is the IUPAC name of 1-amino-9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracene-2-sulfonic acid;methane?
The IUPAC name of 1-amino-9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracene-2-sulfonic acid;methane (CID 159730242) is 1-amino-9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracene-2-sulfonic acid;methane.
What is the SMILES notation for 1-amino-9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracene-2-sulfonic acid;methane?
The canonical SMILES for 1-amino-9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracene-2-sulfonic acid;methane is C.CC1CC(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)CC(C)(C)C1.
What is the InChIKey of 1-amino-9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracene-2-sulfonic acid;methane?
The InChIKey is NBDMTJFSFWKGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S.CH4/c1-12-8-13(11-23(2,3)10-12)25-16-9-17(31(28,29)30)20(24)19-18(16)21(26)14-6-4-5-7-15(14)22(19)27;/h4-7,9,12-13,25H,8,10-11,24H2,1-3H3,(H,28,29,30);1H4.
What are the key properties of 1-amino-9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracene-2-sulfonic acid;methane?
1-amino-9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracene-2-sulfonic acid;methane has a molecular weight of 458.58 g/mol, XLogP of 4.55, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracene-2-sulfonic acid;methane is sourced from PubChem (CID 159730242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).