7-amino-2-methylhept-1-en-3-one;N,N-diethylethanamine;5-[3-(2-methylprop-2-enoylamino)propylcarbamoylamino]-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-nitroso-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;hydrochloride

C62H59Br8ClN6O14 — CID 163983795

About 7-amino-2-methylhept-1-en-3-one;N,N-diethylethanamine;5-[3-(2-methylprop-2-enoylamino)propylcarbamoylamino]-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-nitroso-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;hydrochloride

7-amino-2-methylhept-1-en-3-one;N,N-diethylethanamine;5-[3-(2-methylprop-2-enoylamino)propylcarbamoylamino]-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-nitroso-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;hydrochloride (PubChem CID 163983795) has the molecular formula C62H59Br8ClN6O14 and a molecular weight of 1786.87 g/mol. Its IUPAC name is 7-amino-2-methylhept-1-en-3-one;N,N-diethylethanamine;5-[3-(2-methylprop-2-enoylamino)propylcarbamoylamino]-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-nitroso-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 7-amino-2-methylhept-1-en-3-one;N,N-diethylethanamine;5-[3-(2-methylprop-2-enoylamino)propylcarbamoylamino]-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-nitroso-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;hydrochloride
• PubChem CID: 163983795
• Molecular Formula: C62H59Br8ClN6O14
• Molecular Weight: 1786.87 g/mol
• Exact Mass: 1777.72
• IUPAC Name: 7-amino-2-methylhept-1-en-3-one;N,N-diethylethanamine;5-[3-(2-methylprop-2-enoylamino)propylcarbamoylamino]-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-nitroso-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;hydrochloride
• SMILES: C=C(C)C(=O)CCCCN.C=C(C)C(=O)NCCCNC(=O)Nc1ccc(-c2c3cc(Br)c(=O)c(Br)c-3oc3c(Br)c(O)c(Br)cc23)c(C(=O)O)c1.CCN(CC)CC.Cl.O=Nc1ccc(-c2c3cc(Br)c(=O)c(Br)c-3oc3c(Br)c(O)c(Br)cc23)c(C(=O)O)c1
• InChI: InChI=1S/C28H21Br4N3O7.C20H7Br4NO6.C8H15NO.C6H15N.ClH/c1-11(2)26(38)33-6-3-7-34-28(41)35-12-4-5-13(14(8-12)27(39)40)19-15-9-17(29)22(36)20(31)24(15)42-25-16(19)10-18(30)23(37)21(25)32;21-11-4-9-13(7-2-1-6(25-30)3-8(7)20(28)29)10-5-12(22)17(27)15(24)19(10)31-18(9)14(23)16(11)26;1-7(2)8(10)5-3-4-6-9;1-4-7(5-2)6-3;/h4-5,8-10,36H,1,3,6-7H2,2H3,(H,33,38)(H,39,40)(H2,34,35,41);1-5,26H,(H,28,29);1,3-6,9H2,2H3;4-6H2,1-3H3;1H
• InChIKey: ALHIJUGTHVDEDF-UHFFFAOYSA-N
• XLogP: 17.67
• TPSA: 321.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1786.87
LogP ≤ 5	17.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-methylhept-1-en-3-one;N,N-diethylethanamine;5-[3-(2-methylprop-2-enoylamino)propylcarbamoylamino]-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-nitroso-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;hydrochloride?

The IUPAC name of 7-amino-2-methylhept-1-en-3-one;N,N-diethylethanamine;5-[3-(2-methylprop-2-enoylamino)propylcarbamoylamino]-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-nitroso-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;hydrochloride (CID 163983795) is 7-amino-2-methylhept-1-en-3-one;N,N-diethylethanamine;5-[3-(2-methylprop-2-enoylamino)propylcarbamoylamino]-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-nitroso-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;hydrochloride.

What is the SMILES notation for 7-amino-2-methylhept-1-en-3-one;N,N-diethylethanamine;5-[3-(2-methylprop-2-enoylamino)propylcarbamoylamino]-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-nitroso-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;hydrochloride?

The canonical SMILES for 7-amino-2-methylhept-1-en-3-one;N,N-diethylethanamine;5-[3-(2-methylprop-2-enoylamino)propylcarbamoylamino]-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-nitroso-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;hydrochloride is C=C(C)C(=O)CCCCN.C=C(C)C(=O)NCCCNC(=O)Nc1ccc(-c2c3cc(Br)c(=O)c(Br)c-3oc3c(Br)c(O)c(Br)cc23)c(C(=O)O)c1.CCN(CC)CC.Cl.O=Nc1ccc(-c2c3cc(Br)c(=O)c(Br)c-3oc3c(Br)c(O)c(Br)cc23)c(C(=O)O)c1.

What is the InChIKey of 7-amino-2-methylhept-1-en-3-one;N,N-diethylethanamine;5-[3-(2-methylprop-2-enoylamino)propylcarbamoylamino]-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-nitroso-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;hydrochloride?

The InChIKey is ALHIJUGTHVDEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Br4N3O7.C20H7Br4NO6.C8H15NO.C6H15N.ClH/c1-11(2)26(38)33-6-3-7-34-28(41)35-12-4-5-13(14(8-12)27(39)40)19-15-9-17(29)22(36)20(31)24(15)42-25-16(19)10-18(30)23(37)21(25)32;21-11-4-9-13(7-2-1-6(25-30)3-8(7)20(28)29)10-5-12(22)17(27)15(24)19(10)31-18(9)14(23)16(11)26;1-7(2)8(10)5-3-4-6-9;1-4-7(5-2)6-3;/h4-5,8-10,36H,1,3,6-7H2,2H3,(H,33,38)(H,39,40)(H2,34,35,41);1-5,26H,(H,28,29);1,3-6,9H2,2H3;4-6H2,1-3H3;1H.

What are the key properties of 7-amino-2-methylhept-1-en-3-one;N,N-diethylethanamine;5-[3-(2-methylprop-2-enoylamino)propylcarbamoylamino]-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-nitroso-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;hydrochloride?

7-amino-2-methylhept-1-en-3-one;N,N-diethylethanamine;5-[3-(2-methylprop-2-enoylamino)propylcarbamoylamino]-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-nitroso-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;hydrochloride has a molecular weight of 1786.87 g/mol, XLogP of 17.67, 19 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-2-methylhept-1-en-3-one;N,N-diethylethanamine;5-[3-(2-methylprop-2-enoylamino)propylcarbamoylamino]-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-nitroso-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;hydrochloride is sourced from PubChem (CID 163983795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).