N-[(E)-1-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-methylbenzenesulfonamide;hydrochloride

C34H38ClN3O11S — CID 54607289

IUPACN-[(E)-1-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-methylbenzenesulfonamide;hydrochloride
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(/C(C)=N/NS(=O)(=O)c1ccc(C)cc1)CC3OC1CC(N)C(O)C(C)O1.Cl
InChIInChI=1S/C34H37N3O11S.ClH/c1-15-8-10-18(11-9-15)49(44,45)37-36-17(3)34(43)13-20-26(23(14-34)48-24-12-21(35)29(38)16(2)47-24)33(42)28-27(31(20)40)30(39)19-6-5-7-22(46-4)25(19)32(28)41;/h5-11,16,21,23-24,29,37-38,40,42-43H,12-14,35H2,1-4H3;1H/b36-17+;
InChIKeyUEDUWQQURKRZNS-FYTDKDLWSA-N
MW732.21 g/mol
LogP2.52
Rot. Bonds7

About N-[(E)-1-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-methylbenzenesulfonamide;hydrochloride

N-[(E)-1-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-methylbenzenesulfonamide;hydrochloride (PubChem CID 54607289) has the molecular formula C34H38ClN3O11S and a molecular weight of 732.21 g/mol. Its IUPAC name is N-[(E)-1-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(E)-1-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-methylbenzenesulfonamide;hydrochloride
PubChem CID54607289
Molecular FormulaC34H38ClN3O11S
Molecular Weight732.21 g/mol
Exact Mass731.19
IUPAC NameN-[(E)-1-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-methylbenzenesulfonamide;hydrochloride
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(/C(C)=N/NS(=O)(=O)c1ccc(C)cc1)CC3OC1CC(N)C(O)C(C)O1.Cl
InChIInChI=1S/C34H37N3O11S.ClH/c1-15-8-10-18(11-9-15)49(44,45)37-36-17(3)34(43)13-20-26(23(14-34)48-24-12-21(35)29(38)16(2)47-24)33(42)28-27(31(20)40)30(39)19-6-5-7-22(46-4)25(19)32(28)41;/h5-11,16,21,23-24,29,37-38,40,42-43H,12-14,35H2,1-4H3;1H/b36-17+;
InChIKeyUEDUWQQURKRZNS-FYTDKDLWSA-N
XLogP2.52
TPSA227.30 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.21
LogP ≤ 52.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-1-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-methylbenzenesulfonamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[(E)-1-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-methylbenzenesulfonamide;hydrochloride (CID 54607289) is N-[(E)-1-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[(E)-1-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[(E)-1-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-methylbenzenesulfonamide;hydrochloride is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(/C(C)=N/NS(=O)(=O)c1ccc(C)cc1)CC3OC1CC(N)C(O)C(C)O1.Cl.
What is the InChIKey of N-[(E)-1-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-methylbenzenesulfonamide;hydrochloride?
The InChIKey is UEDUWQQURKRZNS-FYTDKDLWSA-N. The full InChI is InChI=1S/C34H37N3O11S.ClH/c1-15-8-10-18(11-9-15)49(44,45)37-36-17(3)34(43)13-20-26(23(14-34)48-24-12-21(35)29(38)16(2)47-24)33(42)28-27(31(20)40)30(39)19-6-5-7-22(46-4)25(19)32(28)41;/h5-11,16,21,23-24,29,37-38,40,42-43H,12-14,35H2,1-4H3;1H/b36-17+;.
What are the key properties of N-[(E)-1-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-methylbenzenesulfonamide;hydrochloride?
N-[(E)-1-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-methylbenzenesulfonamide;hydrochloride has a molecular weight of 732.21 g/mol, XLogP of 2.52, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]-4-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 54607289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).