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

C23H18N3NaO6S — CID 101285659

IUPACsodium N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]propanimidate
SMILESCC/C([O-])=N\c1cccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]
InChIInChI=1S/C23H19N3O6S.Na/c1-2-18(27)26-13-7-5-6-12(10-13)25-16-11-17(33(30,31)32)21(24)20-19(16)22(28)14-8-3-4-9-15(14)23(20)29;/h3-11,25H,2,24H2,1H3,(H,26,27)(H,30,31,32);/q;+1/p-1
InChIKeyXYOLLVHQNKFTLW-UHFFFAOYSA-M
MW487.47 g/mol
LogP-0.16
Rot. Bonds5

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

sodium N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]propanimidate (PubChem CID 101285659) has the molecular formula C23H18N3NaO6S and a molecular weight of 487.47 g/mol. Its IUPAC name is sodium N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]propanimidate.

Molecular Properties

Compound Namesodium N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]propanimidate
PubChem CID101285659
Molecular FormulaC23H18N3NaO6S
Molecular Weight487.47 g/mol
Exact Mass487.08
IUPAC Namesodium N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]propanimidate
SMILESCC/C([O-])=N\c1cccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]
InChIInChI=1S/C23H19N3O6S.Na/c1-2-18(27)26-13-7-5-6-12(10-13)25-16-11-17(33(30,31)32)21(24)20-19(16)22(28)14-8-3-4-9-15(14)23(20)29;/h3-11,25H,2,24H2,1H3,(H,26,27)(H,30,31,32);/q;+1/p-1
InChIKeyXYOLLVHQNKFTLW-UHFFFAOYSA-M
XLogP-0.16
TPSA161.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 5-0.16
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-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]propanimidate with MolForge

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Related Compounds

1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 25124161
1-amino-9,10-dioxo-4-(3-propan-2-yloxyanilino)anthracene-2-sulfonic acid
CID 56944237
1-amino-4-[3-(benzylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid;methane
CID 158180763
sodium;1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid;hydride
CID 174871470
sodium;1-amino-4-(3-cyclopropylanilino)-9,10-dioxoanthracene-2-sulfonic acid;hydride
CID 173019632
CID 71308378
CID 71308378
1-amino-4-[3-(aminomethyl)anilino]-9,10-dioxoanthracene-2,7-disulfonic acid
CID 54435964
1-amino-4-(4-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 46228693
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
1-amino-4-[4-[(4-aminophenyl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 15918691
1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione
CID 58420795
1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3904435

Frequently Asked Questions

What is the IUPAC name of sodium N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]propanimidate?
The IUPAC name of sodium N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]propanimidate (CID 101285659) is sodium N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]propanimidate.
What is the SMILES notation for sodium N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]propanimidate?
The canonical SMILES for sodium N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]propanimidate is CC/C([O-])=N\c1cccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+].
What is the InChIKey of sodium N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]propanimidate?
The InChIKey is XYOLLVHQNKFTLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H19N3O6S.Na/c1-2-18(27)26-13-7-5-6-12(10-13)25-16-11-17(33(30,31)32)21(24)20-19(16)22(28)14-8-3-4-9-15(14)23(20)29;/h3-11,25H,2,24H2,1H3,(H,26,27)(H,30,31,32);/q;+1/p-1.
What are the key properties of sodium N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]propanimidate?
sodium N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]propanimidate has a molecular weight of 487.47 g/mol, XLogP of -0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]propanimidate is sourced from PubChem (CID 101285659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).