sodium N-[[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-(benzamidomethyl)-2,4,6-trimethylphenyl]methyl]benzenecarboximidate

C39H33N4NaO7S — CID 102269071

IUPACsodium N-[[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-(benzamidomethyl)-2,4,6-trimethylphenyl]methyl]benzenecarboximidate
SMILESCc1c(C/N=C(\[O-])c2ccccc2)c(C)c(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1CNC(=O)c1ccccc1.[Na+]
InChIInChI=1S/C39H34N4O7S.Na/c1-21-28(19-41-38(46)24-12-6-4-7-13-24)22(2)35(23(3)29(21)20-42-39(47)25-14-8-5-9-15-25)43-30-18-31(51(48,49)50)34(40)33-32(30)36(44)26-16-10-11-17-27(26)37(33)45;/h4-18,43H,19-20,40H2,1-3H3,(H,41,46)(H,42,47)(H,48,49,50);/q;+1/p-1
InChIKeyQCTYVVWNINGBCP-UHFFFAOYSA-M
MW724.77 g/mol
LogP2.20
Rot. Bonds9

About sodium N-[[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-(benzamidomethyl)-2,4,6-trimethylphenyl]methyl]benzenecarboximidate

sodium N-[[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-(benzamidomethyl)-2,4,6-trimethylphenyl]methyl]benzenecarboximidate (PubChem CID 102269071) has the molecular formula C39H33N4NaO7S and a molecular weight of 724.77 g/mol. Its IUPAC name is sodium N-[[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-(benzamidomethyl)-2,4,6-trimethylphenyl]methyl]benzenecarboximidate.

Molecular Properties

Compound Namesodium N-[[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-(benzamidomethyl)-2,4,6-trimethylphenyl]methyl]benzenecarboximidate
PubChem CID102269071
Molecular FormulaC39H33N4NaO7S
Molecular Weight724.77 g/mol
Exact Mass724.20
IUPAC Namesodium N-[[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-(benzamidomethyl)-2,4,6-trimethylphenyl]methyl]benzenecarboximidate
SMILESCc1c(C/N=C(\[O-])c2ccccc2)c(C)c(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1CNC(=O)c1ccccc1.[Na+]
InChIInChI=1S/C39H34N4O7S.Na/c1-21-28(19-41-38(46)24-12-6-4-7-13-24)22(2)35(23(3)29(21)20-42-39(47)25-14-8-5-9-15-25)43-30-18-31(51(48,49)50)34(40)33-32(30)36(44)26-16-10-11-17-27(26)37(33)45;/h4-18,43H,19-20,40H2,1-3H3,(H,41,46)(H,42,47)(H,48,49,50);/q;+1/p-1
InChIKeyQCTYVVWNINGBCP-UHFFFAOYSA-M
XLogP2.20
TPSA191.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.77
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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]-5-(benzamidomethyl)-2,4,6-trimethylphenyl]methyl]benzenecarboximidate with MolForge

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Related Compounds

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-[3-amino-2-(azidomethyl)-4,6-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 129140903
4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid
CID 25114303
sodium N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]propanimidate
CID 101285659
sodium;1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid;hydride
CID 174871470
N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,4-dimethyl-6-sulfophenyl]-2,3-dichloroquinoxaline-6-carboximidic acid
CID 136732332
1-amino-4-(3-amino-2-methyl-5-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3015253
1-amino-4-(4-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 46228693
1-amino-4-(anilino-ethyl-hydroxy-λ4-sulfanyl)-9,10-dioxoanthracene-2-sulfonic acid
CID 174258076
1-amino-4-[4-[(4-aminophenyl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 15918691
1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 25124161
1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione
CID 58420795

Frequently Asked Questions

What is the IUPAC name of sodium N-[[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-(benzamidomethyl)-2,4,6-trimethylphenyl]methyl]benzenecarboximidate?
The IUPAC name of sodium N-[[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-(benzamidomethyl)-2,4,6-trimethylphenyl]methyl]benzenecarboximidate (CID 102269071) is sodium N-[[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-(benzamidomethyl)-2,4,6-trimethylphenyl]methyl]benzenecarboximidate.
What is the SMILES notation for sodium N-[[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-(benzamidomethyl)-2,4,6-trimethylphenyl]methyl]benzenecarboximidate?
The canonical SMILES for sodium N-[[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-(benzamidomethyl)-2,4,6-trimethylphenyl]methyl]benzenecarboximidate is Cc1c(C/N=C(\[O-])c2ccccc2)c(C)c(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1CNC(=O)c1ccccc1.[Na+].
What is the InChIKey of sodium N-[[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-(benzamidomethyl)-2,4,6-trimethylphenyl]methyl]benzenecarboximidate?
The InChIKey is QCTYVVWNINGBCP-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H34N4O7S.Na/c1-21-28(19-41-38(46)24-12-6-4-7-13-24)22(2)35(23(3)29(21)20-42-39(47)25-14-8-5-9-15-25)43-30-18-31(51(48,49)50)34(40)33-32(30)36(44)26-16-10-11-17-27(26)37(33)45;/h4-18,43H,19-20,40H2,1-3H3,(H,41,46)(H,42,47)(H,48,49,50);/q;+1/p-1.
What are the key properties of sodium N-[[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-(benzamidomethyl)-2,4,6-trimethylphenyl]methyl]benzenecarboximidate?
sodium N-[[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-(benzamidomethyl)-2,4,6-trimethylphenyl]methyl]benzenecarboximidate has a molecular weight of 724.77 g/mol, XLogP of 2.20, 9 rotatable bonds, 4 hydrogen bond donors, and 9 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]-5-(benzamidomethyl)-2,4,6-trimethylphenyl]methyl]benzenecarboximidate is sourced from PubChem (CID 102269071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).