dicesium;lithium;3-bromopropylbenzene;4-[12,14-dioxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoic acid;hydride;methyl 4-[12,14-dioxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate;methyl 4-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)butanoate;oxido formate;hydroxide;hydrate

C81H91BrCs2LiN9O17 — CID 158958537

About dicesium;lithium;3-bromopropylbenzene;4-[12,14-dioxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoic acid;hydride;methyl 4-[12,14-dioxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate;methyl 4-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)butanoate;oxido formate;hydroxide;hydrate

dicesium;lithium;3-bromopropylbenzene;4-[12,14-dioxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoic acid;hydride;methyl 4-[12,14-dioxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate;methyl 4-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)butanoate;oxido formate;hydroxide;hydrate (PubChem CID 158958537) has the molecular formula C81H91BrCs2LiN9O17 and a molecular weight of 1815.32 g/mol. Its IUPAC name is dicesium;lithium;3-bromopropylbenzene;4-[12,14-dioxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoic acid;hydride;methyl 4-[12,14-dioxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate;methyl 4-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)butanoate;oxido formate;hydroxide;hydrate.

Molecular Properties

• Compound Name: dicesium;lithium;3-bromopropylbenzene;4-[12,14-dioxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoic acid;hydride;methyl 4-[12,14-dioxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate;methyl 4-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)butanoate;oxido formate;hydroxide;hydrate
• PubChem CID: 158958537
• Molecular Formula: C81H91BrCs2LiN9O17
• Molecular Weight: 1815.32 g/mol
• Exact Mass: 1813.40
• IUPAC Name: dicesium;lithium;3-bromopropylbenzene;4-[12,14-dioxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoic acid;hydride;methyl 4-[12,14-dioxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate;methyl 4-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)butanoate;oxido formate;hydroxide;hydrate
• SMILES: BrCCCc1ccccc1.COC(=O)CCCN1C(=O)C2Cc3c([nH]c4ccccc34)CN2C1=O.COC(=O)CCCN1C(=O)C2Cc3c(n(CCCc4ccccc4)c4ccccc34)CN2C1=O.O.O=C(O)CCCN1C(=O)C2Cc3c(n(CCCc4ccccc4)c4ccccc34)CN2C1=O.O=CO[O-].[Cs+].[Cs+].[H-].[Li+].[OH-]
• InChI: InChI=1S/C27H29N3O4.C26H27N3O4.C18H19N3O4.C9H11Br.CH2O3.2Cs.Li.2H2O.H/c1-34-25(31)14-8-16-29-26(32)23-17-21-20-12-5-6-13-22(20)28(24(21)18-30(23)27(29)33)15-7-11-19-9-3-2-4-10-19;30-24(31)13-7-15-28-25(32)22-16-20-19-11-4-5-12-21(19)27(23(20)17-29(22)26(28)33)14-6-10-18-8-2-1-3-9-18;1-25-16(22)7-4-8-20-17(23)15-9-12-11-5-2-3-6-13(11)19-14(12)10-21(15)18(20)24;10-8-4-7-9-5-2-1-3-6-9;2-1-4-3;;;;;;/h2-6,9-10,12-13,23H,7-8,11,14-18H2,1H3;1-5,8-9,11-12,22H,6-7,10,13-17H2,(H,30,31);2-3,5-6,15,19H,4,7-10H2,1H3;1-3,5-6H,4,7-8H2;1,3H;;;;2*1H2;/q;;;;;3*+1;;;-1/p-2
• InChIKey: BLBXWPFKGMLAQF-UHFFFAOYSA-L
• XLogP: 1.13
• TPSA: 348.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1815.32
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;lithium;3-bromopropylbenzene;4-[12,14-dioxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoic acid;hydride;methyl 4-[12,14-dioxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate;methyl 4-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)butanoate;oxido formate;hydroxide;hydrate?

The IUPAC name of dicesium;lithium;3-bromopropylbenzene;4-[12,14-dioxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoic acid;hydride;methyl 4-[12,14-dioxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate;methyl 4-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)butanoate;oxido formate;hydroxide;hydrate (CID 158958537) is dicesium;lithium;3-bromopropylbenzene;4-[12,14-dioxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoic acid;hydride;methyl 4-[12,14-dioxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate;methyl 4-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)butanoate;oxido formate;hydroxide;hydrate.

What is the SMILES notation for dicesium;lithium;3-bromopropylbenzene;4-[12,14-dioxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoic acid;hydride;methyl 4-[12,14-dioxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate;methyl 4-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)butanoate;oxido formate;hydroxide;hydrate?

The canonical SMILES for dicesium;lithium;3-bromopropylbenzene;4-[12,14-dioxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoic acid;hydride;methyl 4-[12,14-dioxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate;methyl 4-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)butanoate;oxido formate;hydroxide;hydrate is BrCCCc1ccccc1.COC(=O)CCCN1C(=O)C2Cc3c([nH]c4ccccc34)CN2C1=O.COC(=O)CCCN1C(=O)C2Cc3c(n(CCCc4ccccc4)c4ccccc34)CN2C1=O.O.O=C(O)CCCN1C(=O)C2Cc3c(n(CCCc4ccccc4)c4ccccc34)CN2C1=O.O=CO[O-].[Cs+].[Cs+].[H-].[Li+].[OH-].

What is the InChIKey of dicesium;lithium;3-bromopropylbenzene;4-[12,14-dioxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoic acid;hydride;methyl 4-[12,14-dioxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate;methyl 4-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)butanoate;oxido formate;hydroxide;hydrate?

The InChIKey is BLBXWPFKGMLAQF-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H29N3O4.C26H27N3O4.C18H19N3O4.C9H11Br.CH2O3.2Cs.Li.2H2O.H/c1-34-25(31)14-8-16-29-26(32)23-17-21-20-12-5-6-13-22(20)28(24(21)18-30(23)27(29)33)15-7-11-19-9-3-2-4-10-19;30-24(31)13-7-15-28-25(32)22-16-20-19-11-4-5-12-21(19)27(23(20)17-29(22)26(28)33)14-6-10-18-8-2-1-3-9-18;1-25-16(22)7-4-8-20-17(23)15-9-12-11-5-2-3-6-13(11)19-14(12)10-21(15)18(20)24;10-8-4-7-9-5-2-1-3-6-9;2-1-4-3;;;;;;/h2-6,9-10,12-13,23H,7-8,11,14-18H2,1H3;1-5,8-9,11-12,22H,6-7,10,13-17H2,(H,30,31);2-3,5-6,15,19H,4,7-10H2,1H3;1-3,5-6H,4,7-8H2;1,3H;;;;2*1H2;/q;;;;;3*+1;;;-1/p-2.

What are the key properties of dicesium;lithium;3-bromopropylbenzene;4-[12,14-dioxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoic acid;hydride;methyl 4-[12,14-dioxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate;methyl 4-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)butanoate;oxido formate;hydroxide;hydrate?

dicesium;lithium;3-bromopropylbenzene;4-[12,14-dioxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoic acid;hydride;methyl 4-[12,14-dioxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate;methyl 4-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)butanoate;oxido formate;hydroxide;hydrate has a molecular weight of 1815.32 g/mol, XLogP of 1.13, 24 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;lithium;3-bromopropylbenzene;4-[12,14-dioxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoic acid;hydride;methyl 4-[12,14-dioxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate;methyl 4-(12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)butanoate;oxido formate;hydroxide;hydrate is sourced from PubChem (CID 158958537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).