sodium N-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]ethanimidate

C22H22N3NaO6S — CID 102269309

IUPACsodium N-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]ethanimidate
SMILESC/C([O-])=N\C1CCC(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)CC1.[Na+]
InChIInChI=1S/C22H23N3O6S.Na/c1-11(26)24-12-6-8-13(9-7-12)25-16-10-17(32(29,30)31)20(23)19-18(16)21(27)14-4-2-3-5-15(14)22(19)28;/h2-5,10,12-13,25H,6-9,23H2,1H3,(H,24,26)(H,29,30,31);/q;+1/p-1
InChIKeyYFJNHAXGNHFBTF-UHFFFAOYSA-M
MW479.49 g/mol
LogP-1.20
Rot. Bonds4

About sodium N-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]ethanimidate

sodium N-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]ethanimidate (PubChem CID 102269309) has the molecular formula C22H22N3NaO6S and a molecular weight of 479.49 g/mol. Its IUPAC name is sodium N-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]ethanimidate.

Molecular Properties

Compound Namesodium N-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]ethanimidate
PubChem CID102269309
Molecular FormulaC22H22N3NaO6S
Molecular Weight479.49 g/mol
Exact Mass479.11
IUPAC Namesodium N-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]ethanimidate
SMILESC/C([O-])=N\C1CCC(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)CC1.[Na+]
InChIInChI=1S/C22H23N3O6S.Na/c1-11(26)24-12-6-8-13(9-7-12)25-16-10-17(32(29,30)31)20(23)19-18(16)21(27)14-4-2-3-5-15(14)22(19)28;/h2-5,10,12-13,25H,6-9,23H2,1H3,(H,24,26)(H,29,30,31);/q;+1/p-1
InChIKeyYFJNHAXGNHFBTF-UHFFFAOYSA-M
XLogP-1.20
TPSA161.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze sodium N-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]ethanimidate with MolForge

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Related Compounds

1-amino-4-(cyclopentylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 46228586
1-amino-4-[[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid
CID 3023216
1-amino-4-[[4-(2-hydroxyethylamino)cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid
CID 57026545
sodium 1-amino-4-[(4-tert-butylcyclohexyl)amino]-9,10-dioxoanthracene-2-sulfonate
CID 56943839
1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3904435
CID 170850565
CID 170850565
1-amino-9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]anthracene-2-sulfonic acid;methane
CID 159730242
sodium;1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid;hydride
CID 174871470
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-(3-cyclopropylanilino)-9,10-dioxoanthracene-2-sulfonic acid;hydride
CID 173019632
sodium 1-[4-[[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]amino]-6-(5-sulfo-2-sulfonatoanilino)-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate
CID 165360009
sodium N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]propanimidate
CID 101285659

Frequently Asked Questions

What is the IUPAC name of sodium N-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]ethanimidate?
The IUPAC name of sodium N-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]ethanimidate (CID 102269309) is sodium N-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]ethanimidate.
What is the SMILES notation for sodium N-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]ethanimidate?
The canonical SMILES for sodium N-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]ethanimidate is C/C([O-])=N\C1CCC(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)CC1.[Na+].
What is the InChIKey of sodium N-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]ethanimidate?
The InChIKey is YFJNHAXGNHFBTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23N3O6S.Na/c1-11(26)24-12-6-8-13(9-7-12)25-16-10-17(32(29,30)31)20(23)19-18(16)21(27)14-4-2-3-5-15(14)22(19)28;/h2-5,10,12-13,25H,6-9,23H2,1H3,(H,24,26)(H,29,30,31);/q;+1/p-1.
What are the key properties of sodium N-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]ethanimidate?
sodium N-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]ethanimidate has a molecular weight of 479.49 g/mol, XLogP of -1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]ethanimidate is sourced from PubChem (CID 102269309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).