sodium;1-bromo-3-methylbut-2-ene;hydride;(1S,12S,15S)-7-methyl-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione;(1S,12S,15S)-7-methyl-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione

C54H68BrN6NaO4 — CID 160944707

About sodium;1-bromo-3-methylbut-2-ene;hydride;(1S,12S,15S)-7-methyl-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione;(1S,12S,15S)-7-methyl-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione

sodium;1-bromo-3-methylbut-2-ene;hydride;(1S,12S,15S)-7-methyl-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione;(1S,12S,15S)-7-methyl-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione (PubChem CID 160944707) has the molecular formula C54H68BrN6NaO4 and a molecular weight of 968.07 g/mol. Its IUPAC name is sodium;1-bromo-3-methylbut-2-ene;hydride;(1S,12S,15S)-7-methyl-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione;(1S,12S,15S)-7-methyl-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione.

Molecular Properties

• Compound Name: sodium;1-bromo-3-methylbut-2-ene;hydride;(1S,12S,15S)-7-methyl-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione;(1S,12S,15S)-7-methyl-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
• PubChem CID: 160944707
• Molecular Formula: C54H68BrN6NaO4
• Molecular Weight: 968.07 g/mol
• Exact Mass: 966.44
• IUPAC Name: sodium;1-bromo-3-methylbut-2-ene;hydride;(1S,12S,15S)-7-methyl-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione;(1S,12S,15S)-7-methyl-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
• SMILES: CC(C)=CCBr.CC(C)=CCn1c2c(c3ccc(C)cc31)C[C@H]1C(=O)N3CCC[C@H]3C(=O)N1[C@H]2C=C(C)C.CC(C)=C[C@H]1c2[nH]c3cc(C)ccc3c2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21.[H-].[Na+]
• InChI: InChI=1S/C27H33N3O2.C22H25N3O2.C5H9Br.Na.H/c1-16(2)10-12-28-22-14-18(5)8-9-19(22)20-15-24-26(31)29-11-6-7-21(29)27(32)30(24)23(25(20)28)13-17(3)4;1-12(2)9-18-20-15(14-7-6-13(3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19;1-5(2)3-4-6;;/h8-10,13-14,21,23-24H,6-7,11-12,15H2,1-5H3;6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3;3H,4H2,1-2H3;;/q;;;+1;-1/t21-,23-,24-;17-,18-,19-;;;/m00.../s1
• InChIKey: HQJJABDSYFJVKR-SERJIKMPSA-N
• XLogP: 7.39
• TPSA: 101.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.07
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;1-bromo-3-methylbut-2-ene;hydride;(1S,12S,15S)-7-methyl-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione;(1S,12S,15S)-7-methyl-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione?

The IUPAC name of sodium;1-bromo-3-methylbut-2-ene;hydride;(1S,12S,15S)-7-methyl-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione;(1S,12S,15S)-7-methyl-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione (CID 160944707) is sodium;1-bromo-3-methylbut-2-ene;hydride;(1S,12S,15S)-7-methyl-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione;(1S,12S,15S)-7-methyl-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione.

What is the SMILES notation for sodium;1-bromo-3-methylbut-2-ene;hydride;(1S,12S,15S)-7-methyl-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione;(1S,12S,15S)-7-methyl-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione?

The canonical SMILES for sodium;1-bromo-3-methylbut-2-ene;hydride;(1S,12S,15S)-7-methyl-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione;(1S,12S,15S)-7-methyl-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione is CC(C)=CCBr.CC(C)=CCn1c2c(c3ccc(C)cc31)C[C@H]1C(=O)N3CCC[C@H]3C(=O)N1[C@H]2C=C(C)C.CC(C)=C[C@H]1c2[nH]c3cc(C)ccc3c2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21.[H-].[Na+].

What is the InChIKey of sodium;1-bromo-3-methylbut-2-ene;hydride;(1S,12S,15S)-7-methyl-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione;(1S,12S,15S)-7-methyl-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione?

The InChIKey is HQJJABDSYFJVKR-SERJIKMPSA-N. The full InChI is InChI=1S/C27H33N3O2.C22H25N3O2.C5H9Br.Na.H/c1-16(2)10-12-28-22-14-18(5)8-9-19(22)20-15-24-26(31)29-11-6-7-21(29)27(32)30(24)23(25(20)28)13-17(3)4;1-12(2)9-18-20-15(14-7-6-13(3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19;1-5(2)3-4-6;;/h8-10,13-14,21,23-24H,6-7,11-12,15H2,1-5H3;6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3;3H,4H2,1-2H3;;/q;;;+1;-1/t21-,23-,24-;17-,18-,19-;;;/m00.../s1.

What are the key properties of sodium;1-bromo-3-methylbut-2-ene;hydride;(1S,12S,15S)-7-methyl-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione;(1S,12S,15S)-7-methyl-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione?

sodium;1-bromo-3-methylbut-2-ene;hydride;(1S,12S,15S)-7-methyl-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione;(1S,12S,15S)-7-methyl-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione has a molecular weight of 968.07 g/mol, XLogP of 7.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1-bromo-3-methylbut-2-ene;hydride;(1S,12S,15S)-7-methyl-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione;(1S,12S,15S)-7-methyl-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione is sourced from PubChem (CID 160944707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).