N-[(E)-[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]methylideneamino]-4-methylbenzenesulfonamide;hydrochloride

C33H36ClN3O11S — CID 54612334

IUPACN-[(E)-[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]methylideneamino]-4-methylbenzenesulfonamide;hydrochloride
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(/C=N/NS(=O)(=O)c1ccc(C)cc1)CC3OC1CC(N)C(O)C(C)O1.Cl
InChIInChI=1S/C33H35N3O11S.ClH/c1-15-7-9-17(10-8-15)48(43,44)36-35-14-33(42)12-19-25(22(13-33)47-23-11-20(34)28(37)16(2)46-23)32(41)27-26(30(19)39)29(38)18-5-4-6-21(45-3)24(18)31(27)40;/h4-10,14,16,20,22-23,28,36-37,39,41-42H,11-13,34H2,1-3H3;1H/b35-14+;
InChIKeyNOERUKQSSLLZOT-KRZQYBPNSA-N
MW718.18 g/mol
LogP2.13
Rot. Bonds7

About N-[(E)-[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]methylideneamino]-4-methylbenzenesulfonamide;hydrochloride

N-[(E)-[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]methylideneamino]-4-methylbenzenesulfonamide;hydrochloride (PubChem CID 54612334) has the molecular formula C33H36ClN3O11S and a molecular weight of 718.18 g/mol. Its IUPAC name is N-[(E)-[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]methylideneamino]-4-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(E)-[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]methylideneamino]-4-methylbenzenesulfonamide;hydrochloride
PubChem CID54612334
Molecular FormulaC33H36ClN3O11S
Molecular Weight718.18 g/mol
Exact Mass717.18
IUPAC NameN-[(E)-[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]methylideneamino]-4-methylbenzenesulfonamide;hydrochloride
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(/C=N/NS(=O)(=O)c1ccc(C)cc1)CC3OC1CC(N)C(O)C(C)O1.Cl
InChIInChI=1S/C33H35N3O11S.ClH/c1-15-7-9-17(10-8-15)48(43,44)36-35-14-33(42)12-19-25(22(13-33)47-23-11-20(34)28(37)16(2)46-23)32(41)27-26(30(19)39)29(38)18-5-4-6-21(45-3)24(18)31(27)40;/h4-10,14,16,20,22-23,28,36-37,39,41-42H,11-13,34H2,1-3H3;1H/b35-14+;
InChIKeyNOERUKQSSLLZOT-KRZQYBPNSA-N
XLogP2.13
TPSA227.30 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.18
LogP ≤ 52.13
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)-[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]methylideneamino]-4-methylbenzenesulfonamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[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]methylideneamino]-4-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[(E)-[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]methylideneamino]-4-methylbenzenesulfonamide;hydrochloride (CID 54612334) is N-[(E)-[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]methylideneamino]-4-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[(E)-[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]methylideneamino]-4-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[(E)-[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]methylideneamino]-4-methylbenzenesulfonamide;hydrochloride is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(/C=N/NS(=O)(=O)c1ccc(C)cc1)CC3OC1CC(N)C(O)C(C)O1.Cl.
What is the InChIKey of N-[(E)-[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]methylideneamino]-4-methylbenzenesulfonamide;hydrochloride?
The InChIKey is NOERUKQSSLLZOT-KRZQYBPNSA-N. The full InChI is InChI=1S/C33H35N3O11S.ClH/c1-15-7-9-17(10-8-15)48(43,44)36-35-14-33(42)12-19-25(22(13-33)47-23-11-20(34)28(37)16(2)46-23)32(41)27-26(30(19)39)29(38)18-5-4-6-21(45-3)24(18)31(27)40;/h4-10,14,16,20,22-23,28,36-37,39,41-42H,11-13,34H2,1-3H3;1H/b35-14+;.
What are the key properties of N-[(E)-[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]methylideneamino]-4-methylbenzenesulfonamide;hydrochloride?
N-[(E)-[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]methylideneamino]-4-methylbenzenesulfonamide;hydrochloride has a molecular weight of 718.18 g/mol, XLogP of 2.13, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[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]methylideneamino]-4-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 54612334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).