sodium;bromocyclopentane;3-[9-(cyclopentyloxymethyl)-15-methyl-2,8,10,11-tetraza-5-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole;hydride;[15-methyl-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2,8,10,11-tetraza-5-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-9-yl]methanol

C48H58BrN14NaO4+2 — CID 157369594

About sodium;bromocyclopentane;3-[9-(cyclopentyloxymethyl)-15-methyl-2,8,10,11-tetraza-5-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole;hydride;[15-methyl-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2,8,10,11-tetraza-5-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-9-yl]methanol

sodium;bromocyclopentane;3-[9-(cyclopentyloxymethyl)-15-methyl-2,8,10,11-tetraza-5-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole;hydride;[15-methyl-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2,8,10,11-tetraza-5-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-9-yl]methanol (PubChem CID 157369594) has the molecular formula C48H58BrN14NaO4+2 and a molecular weight of 997.98 g/mol. Its IUPAC name is sodium;bromocyclopentane;3-[9-(cyclopentyloxymethyl)-15-methyl-2,8,10,11-tetraza-5-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole;hydride;[15-methyl-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2,8,10,11-tetraza-5-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-9-yl]methanol.

Molecular Properties

• Compound Name: sodium;bromocyclopentane;3-[9-(cyclopentyloxymethyl)-15-methyl-2,8,10,11-tetraza-5-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole;hydride;[15-methyl-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2,8,10,11-tetraza-5-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-9-yl]methanol
• PubChem CID: 157369594
• Molecular Formula: C48H58BrN14NaO4+2
• Molecular Weight: 997.98 g/mol
• Exact Mass: 996.38
• IUPAC Name: sodium;bromocyclopentane;3-[9-(cyclopentyloxymethyl)-15-methyl-2,8,10,11-tetraza-5-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole;hydride;[15-methyl-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2,8,10,11-tetraza-5-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-9-yl]methanol
• SMILES: BrC1CCCC1.Cc1ccc2c(c1)-c1nnc(CO)n1Cc1n-2cc[n+]1-c1noc(C(C)C)n1.Cc1ccc2c(c1)-c1nnc(COC3CCCC3)n1Cc1n-2cc[n+]1-c1noc(C(C)C)n1.[H-].[Na+]
• InChI: InChI=1S/C24H28N7O2.C19H20N7O2.C5H9Br.Na.H/c1-15(2)23-25-24(28-33-23)30-11-10-29-19-9-8-16(3)12-18(19)22-27-26-20(31(22)13-21(29)30)14-32-17-6-4-5-7-17;1-11(2)18-20-19(23-28-18)25-7-6-24-14-5-4-12(3)8-13(14)17-22-21-15(10-27)26(17)9-16(24)25;6-5-3-1-2-4-5;;/h8-12,15,17H,4-7,13-14H2,1-3H3;4-8,11,27H,9-10H2,1-3H3;5H,1-4H2;;/q2*+1;;+1;-1
• InChIKey: DPTTXVITSACJPM-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 186.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.98
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;bromocyclopentane;3-[9-(cyclopentyloxymethyl)-15-methyl-2,8,10,11-tetraza-5-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole;hydride;[15-methyl-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2,8,10,11-tetraza-5-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-9-yl]methanol?

The IUPAC name of sodium;bromocyclopentane;3-[9-(cyclopentyloxymethyl)-15-methyl-2,8,10,11-tetraza-5-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole;hydride;[15-methyl-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2,8,10,11-tetraza-5-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-9-yl]methanol (CID 157369594) is sodium;bromocyclopentane;3-[9-(cyclopentyloxymethyl)-15-methyl-2,8,10,11-tetraza-5-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole;hydride;[15-methyl-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2,8,10,11-tetraza-5-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-9-yl]methanol.

What is the SMILES notation for sodium;bromocyclopentane;3-[9-(cyclopentyloxymethyl)-15-methyl-2,8,10,11-tetraza-5-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole;hydride;[15-methyl-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2,8,10,11-tetraza-5-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-9-yl]methanol?

The canonical SMILES for sodium;bromocyclopentane;3-[9-(cyclopentyloxymethyl)-15-methyl-2,8,10,11-tetraza-5-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole;hydride;[15-methyl-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2,8,10,11-tetraza-5-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-9-yl]methanol is BrC1CCCC1.Cc1ccc2c(c1)-c1nnc(CO)n1Cc1n-2cc[n+]1-c1noc(C(C)C)n1.Cc1ccc2c(c1)-c1nnc(COC3CCCC3)n1Cc1n-2cc[n+]1-c1noc(C(C)C)n1.[H-].[Na+].

What is the InChIKey of sodium;bromocyclopentane;3-[9-(cyclopentyloxymethyl)-15-methyl-2,8,10,11-tetraza-5-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole;hydride;[15-methyl-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2,8,10,11-tetraza-5-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-9-yl]methanol?

The InChIKey is DPTTXVITSACJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N7O2.C19H20N7O2.C5H9Br.Na.H/c1-15(2)23-25-24(28-33-23)30-11-10-29-19-9-8-16(3)12-18(19)22-27-26-20(31(22)13-21(29)30)14-32-17-6-4-5-7-17;1-11(2)18-20-19(23-28-18)25-7-6-24-14-5-4-12(3)8-13(14)17-22-21-15(10-27)26(17)9-16(24)25;6-5-3-1-2-4-5;;/h8-12,15,17H,4-7,13-14H2,1-3H3;4-8,11,27H,9-10H2,1-3H3;5H,1-4H2;;/q2*+1;;+1;-1.

What are the key properties of sodium;bromocyclopentane;3-[9-(cyclopentyloxymethyl)-15-methyl-2,8,10,11-tetraza-5-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole;hydride;[15-methyl-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2,8,10,11-tetraza-5-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-9-yl]methanol?

sodium;bromocyclopentane;3-[9-(cyclopentyloxymethyl)-15-methyl-2,8,10,11-tetraza-5-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole;hydride;[15-methyl-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2,8,10,11-tetraza-5-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-9-yl]methanol has a molecular weight of 997.98 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;bromocyclopentane;3-[9-(cyclopentyloxymethyl)-15-methyl-2,8,10,11-tetraza-5-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole;hydride;[15-methyl-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2,8,10,11-tetraza-5-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-9-yl]methanol is sourced from PubChem (CID 157369594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).