N-[(E)-1-[(2S,4S)-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-(dimethylamino)benzamide;hydrochloride

C36H41ClN4O10 — CID 54601032

About N-[(E)-1-[(2S,4S)-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-(dimethylamino)benzamide;hydrochloride

N-[(E)-1-[(2S,4S)-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-(dimethylamino)benzamide;hydrochloride (PubChem CID 54601032) has the molecular formula C36H41ClN4O10 and a molecular weight of 725.20 g/mol. Its IUPAC name is N-[(E)-1-[(2S,4S)-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-(dimethylamino)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(E)-1-[(2S,4S)-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-(dimethylamino)benzamide;hydrochloride
• PubChem CID: 54601032
• Molecular Formula: C36H41ClN4O10
• Molecular Weight: 725.20 g/mol
• Exact Mass: 724.25
• IUPAC Name: N-[(E)-1-[(2S,4S)-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-(dimethylamino)benzamide;hydrochloride
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(N(C)C)cc1)C[C@@H]3OC1CC(N)C(O)C(C)O1.Cl
• InChI: InChI=1S/C36H40N4O10.ClH/c1-16-30(41)22(37)13-25(49-16)50-24-15-36(47,17(2)38-39-35(46)18-9-11-19(12-10-18)40(3)4)14-21-27(24)34(45)29-28(32(21)43)31(42)20-7-6-8-23(48-5)26(20)33(29)44;/h6-12,16,22,24-25,30,41,43,45,47H,13-15,37H2,1-5H3,(H,39,46);1H/b38-17+;/t16?,22?,24-,25?,30?,36-;/m0./s1
• InChIKey: CLLLLOXMTHXCIT-PEJRKRSVSA-N
• XLogP: 2.73
• TPSA: 213.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.20
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[(2S,4S)-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-(dimethylamino)benzamide;hydrochloride?

The IUPAC name of N-[(E)-1-[(2S,4S)-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-(dimethylamino)benzamide;hydrochloride (CID 54601032) is N-[(E)-1-[(2S,4S)-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-(dimethylamino)benzamide;hydrochloride.

What is the SMILES notation for N-[(E)-1-[(2S,4S)-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-(dimethylamino)benzamide;hydrochloride?

The canonical SMILES for N-[(E)-1-[(2S,4S)-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-(dimethylamino)benzamide;hydrochloride is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(N(C)C)cc1)C[C@@H]3OC1CC(N)C(O)C(C)O1.Cl.

What is the InChIKey of N-[(E)-1-[(2S,4S)-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-(dimethylamino)benzamide;hydrochloride?

The InChIKey is CLLLLOXMTHXCIT-PEJRKRSVSA-N. The full InChI is InChI=1S/C36H40N4O10.ClH/c1-16-30(41)22(37)13-25(49-16)50-24-15-36(47,17(2)38-39-35(46)18-9-11-19(12-10-18)40(3)4)14-21-27(24)34(45)29-28(32(21)43)31(42)20-7-6-8-23(48-5)26(20)33(29)44;/h6-12,16,22,24-25,30,41,43,45,47H,13-15,37H2,1-5H3,(H,39,46);1H/b38-17+;/t16?,22?,24-,25?,30?,36-;/m0./s1.

What are the key properties of N-[(E)-1-[(2S,4S)-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-(dimethylamino)benzamide;hydrochloride?

N-[(E)-1-[(2S,4S)-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-(dimethylamino)benzamide;hydrochloride has a molecular weight of 725.20 g/mol, XLogP of 2.73, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[(2S,4S)-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-(dimethylamino)benzamide;hydrochloride is sourced from PubChem (CID 54601032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).