benzyl-[3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl]-dimethylazanium;3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[8-hydroxy-9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]propyl-trimethylazanium;methyl sulfate;chloride

C72H92ClN11O15S2 — CID 158785668

IUPACbenzyl-[3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl]-dimethylazanium;3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[8-hydroxy-9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]propyl-trimethylazanium;methyl sulfate;chloride
SMILESCC(C)Nc1ccc(NCCC[N+](C)(C)C)c2c1C(=O)c1cccc(O)c1C2=O.CC[N+](C)(C)CCCNc1ccc(N)c2c1C(=O)c1c(N)cccc1C2=O.COS(=O)(=O)[O-].COS(=O)(=O)[O-].C[N+](C)(CCCNc1ccc(N)c2c1C(=O)c1c(N)cccc1C2=O)Cc1ccccc1.[Cl-]
InChIInChI=1S/C26H28N4O2.C23H29N3O3.C21H26N4O2.2CH4O4S.ClH/c1-30(2,16-17-8-4-3-5-9-17)15-7-14-29-21-13-12-20(28)23-24(21)26(32)22-18(25(23)31)10-6-11-19(22)27;1-14(2)25-17-11-10-16(24-12-7-13-26(3,4)5)20-21(17)22(28)15-8-6-9-18(27)19(15)23(20)29;1-4-25(2,3)12-6-11-24-16-10-9-15(23)18-19(16)21(27)17-13(20(18)26)7-5-8-14(17)22;2*1-5-6(2,3)4;/h3-6,8-13H,7,14-16H2,1-2H3,(H4-,27,28,29,31,32);6,8-11,14H,7,12-13H2,1-5H3,(H2-,24,25,27,28,29);5,7-10H,4,6,11-12H2,1-3H3,(H4-,22,23,24,26,27);2*1H3,(H,2,3,4);1H
InChIKeyUGZLDFOENLKTGU-UHFFFAOYSA-N
MW1451.18 g/mol
LogP4.92
Rot. Bonds22

About benzyl-[3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl]-dimethylazanium;3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[8-hydroxy-9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]propyl-trimethylazanium;methyl sulfate;chloride

benzyl-[3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl]-dimethylazanium;3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[8-hydroxy-9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]propyl-trimethylazanium;methyl sulfate;chloride (PubChem CID 158785668) has the molecular formula C72H92ClN11O15S2 and a molecular weight of 1451.18 g/mol. Its IUPAC name is benzyl-[3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl]-dimethylazanium;3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[8-hydroxy-9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]propyl-trimethylazanium;methyl sulfate;chloride.

Molecular Properties

Compound Namebenzyl-[3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl]-dimethylazanium;3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[8-hydroxy-9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]propyl-trimethylazanium;methyl sulfate;chloride
PubChem CID158785668
Molecular FormulaC72H92ClN11O15S2
Molecular Weight1451.18 g/mol
Exact Mass1449.59
IUPAC Namebenzyl-[3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl]-dimethylazanium;3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[8-hydroxy-9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]propyl-trimethylazanium;methyl sulfate;chloride
SMILESCC(C)Nc1ccc(NCCC[N+](C)(C)C)c2c1C(=O)c1cccc(O)c1C2=O.CC[N+](C)(C)CCCNc1ccc(N)c2c1C(=O)c1c(N)cccc1C2=O.COS(=O)(=O)[O-].COS(=O)(=O)[O-].C[N+](C)(CCCNc1ccc(N)c2c1C(=O)c1c(N)cccc1C2=O)Cc1ccccc1.[Cl-]
InChIInChI=1S/C26H28N4O2.C23H29N3O3.C21H26N4O2.2CH4O4S.ClH/c1-30(2,16-17-8-4-3-5-9-17)15-7-14-29-21-13-12-20(28)23-24(21)26(32)22-18(25(23)31)10-6-11-19(22)27;1-14(2)25-17-11-10-16(24-12-7-13-26(3,4)5)20-21(17)22(28)15-8-6-9-18(27)19(15)23(20)29;1-4-25(2,3)12-6-11-24-16-10-9-15(23)18-19(16)21(27)17-13(20(18)26)7-5-8-14(17)22;2*1-5-6(2,3)4;/h3-6,8-13H,7,14-16H2,1-2H3,(H4-,27,28,29,31,32);6,8-11,14H,7,12-13H2,1-5H3,(H2-,24,25,27,28,29);5,7-10H,4,6,11-12H2,1-3H3,(H4-,22,23,24,26,27);2*1H3,(H,2,3,4);1H
InChIKeyUGZLDFOENLKTGU-UHFFFAOYSA-N
XLogP4.92
TPSA407.71 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001451.18
LogP ≤ 54.92
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze benzyl-[3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl]-dimethylazanium;3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[8-hydroxy-9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]propyl-trimethylazanium;methyl sulfate;chloride with MolForge

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Related Compounds

3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(3-bromopropyl)-dimethylazanium bromide
CID 162322629
3-[[9,10-dioxo-5-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium
CID 169006737
3-[(4-amino-3-carbamoyl-9,10-dioxoanthracen-1-yl)amino]propyl-trimethylazanium;3-[(4-amino-3-ethoxycarbonyl-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[4-amino-3-(2-hydroxyethylcarbamoyl)-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium;2-(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-trimethylazanium;methyl sulfate;iodide
CID 157053874
3-[[9,10-dioxo-8-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium
CID 169006734
2-[[4-[2-[dimethyl-[(4-nitrophenyl)methyl]azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethyl-[(4-nitrophenyl)methyl]azanium dichloride
CID 71431363
2-[(9,10-dioxoanthracen-1-yl)amino]ethyl-dimethyl-[3-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]propyl]azanium bromide
CID 162327953
1-amino-5-(3-hydroxypropylamino)anthracene-9,10-dione;propan-1-ol
CID 143008891
3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(4-bromobutyl)-methylazanium
CID 159858752
1-(benzylamino)-4-(butylamino)anthracene-9,10-dione
CID 13380586
3-[[5-[3-(dimethylamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium
CID 135183143
2-[[4,8-dihydroxy-9,10-dioxo-5-[2-(trimethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-trimethylazanium diiodide
CID 53472810
1,4-diamino-5-(3-piperidin-1-ylpropylamino)anthracene-9,10-dione
CID 135182843

Frequently Asked Questions

What is the IUPAC name of benzyl-[3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl]-dimethylazanium;3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[8-hydroxy-9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]propyl-trimethylazanium;methyl sulfate;chloride?
The IUPAC name of benzyl-[3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl]-dimethylazanium;3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[8-hydroxy-9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]propyl-trimethylazanium;methyl sulfate;chloride (CID 158785668) is benzyl-[3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl]-dimethylazanium;3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[8-hydroxy-9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]propyl-trimethylazanium;methyl sulfate;chloride.
What is the SMILES notation for benzyl-[3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl]-dimethylazanium;3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[8-hydroxy-9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]propyl-trimethylazanium;methyl sulfate;chloride?
The canonical SMILES for benzyl-[3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl]-dimethylazanium;3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[8-hydroxy-9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]propyl-trimethylazanium;methyl sulfate;chloride is CC(C)Nc1ccc(NCCC[N+](C)(C)C)c2c1C(=O)c1cccc(O)c1C2=O.CC[N+](C)(C)CCCNc1ccc(N)c2c1C(=O)c1c(N)cccc1C2=O.COS(=O)(=O)[O-].COS(=O)(=O)[O-].C[N+](C)(CCCNc1ccc(N)c2c1C(=O)c1c(N)cccc1C2=O)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-[3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl]-dimethylazanium;3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[8-hydroxy-9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]propyl-trimethylazanium;methyl sulfate;chloride?
The InChIKey is UGZLDFOENLKTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2.C23H29N3O3.C21H26N4O2.2CH4O4S.ClH/c1-30(2,16-17-8-4-3-5-9-17)15-7-14-29-21-13-12-20(28)23-24(21)26(32)22-18(25(23)31)10-6-11-19(22)27;1-14(2)25-17-11-10-16(24-12-7-13-26(3,4)5)20-21(17)22(28)15-8-6-9-18(27)19(15)23(20)29;1-4-25(2,3)12-6-11-24-16-10-9-15(23)18-19(16)21(27)17-13(20(18)26)7-5-8-14(17)22;2*1-5-6(2,3)4;/h3-6,8-13H,7,14-16H2,1-2H3,(H4-,27,28,29,31,32);6,8-11,14H,7,12-13H2,1-5H3,(H2-,24,25,27,28,29);5,7-10H,4,6,11-12H2,1-3H3,(H4-,22,23,24,26,27);2*1H3,(H,2,3,4);1H.
What are the key properties of benzyl-[3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl]-dimethylazanium;3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[8-hydroxy-9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]propyl-trimethylazanium;methyl sulfate;chloride?
benzyl-[3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl]-dimethylazanium;3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[8-hydroxy-9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]propyl-trimethylazanium;methyl sulfate;chloride has a molecular weight of 1451.18 g/mol, XLogP of 4.92, 22 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl]-dimethylazanium;3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[8-hydroxy-9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]propyl-trimethylazanium;methyl sulfate;chloride is sourced from PubChem (CID 158785668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).