methanol;6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrabromide

C36H56Br4N8O6 — CID 139159302

IUPACmethanol;6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrabromide
SMILESCO.CO.CO.CO.CO.CO.[Br-].[Br-].[Br-].[Br-].c1ccc2c(c1)Cn1cc[n+](c1)C[n+]1ccn(c1)Cc1ccccc1Cn1cc[n+](c1)C[n+]1ccn(c1)C2
InChIInChI=1S/C30H32N8.6CH4O.4BrH/c1-2-6-28-18-32-10-14-36(22-32)26-38-16-12-34(24-38)20-30-8-4-3-7-29(30)19-33-11-15-37(23-33)25-35-13-9-31(21-35)17-27(28)5-1;6*1-2;;;;/h1-16,21-24H,17-20,25-26H2;6*2H,1H3;4*1H/q+4;;;;;;;;;;/p-4
InChIKeyZHTJJGFMMZOUQU-UHFFFAOYSA-J
MW1016.51 g/mol
LogP-12.77
Rot. Bonds

About methanol;6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrabromide

methanol;6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrabromide (PubChem CID 139159302) has the molecular formula C36H56Br4N8O6 and a molecular weight of 1016.51 g/mol. Its IUPAC name is methanol;6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrabromide.

Molecular Properties

Compound Namemethanol;6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrabromide
PubChem CID139159302
Molecular FormulaC36H56Br4N8O6
Molecular Weight1016.51 g/mol
Exact Mass1012.11
IUPAC Namemethanol;6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrabromide
SMILESCO.CO.CO.CO.CO.CO.[Br-].[Br-].[Br-].[Br-].c1ccc2c(c1)Cn1cc[n+](c1)C[n+]1ccn(c1)Cc1ccccc1Cn1cc[n+](c1)C[n+]1ccn(c1)C2
InChIInChI=1S/C30H32N8.6CH4O.4BrH/c1-2-6-28-18-32-10-14-36(22-32)26-38-16-12-34(24-38)20-30-8-4-3-7-29(30)19-33-11-15-37(23-33)25-35-13-9-31(21-35)17-27(28)5-1;6*1-2;;;;/h1-16,21-24H,17-20,25-26H2;6*2H,1H3;4*1H/q+4;;;;;;;;;;/p-4
InChIKeyZHTJJGFMMZOUQU-UHFFFAOYSA-J
XLogP-12.77
TPSA156.62 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.51
LogP ≤ 5-12.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methanol;6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrabromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of methanol;6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrabromide?
The IUPAC name of methanol;6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrabromide (CID 139159302) is methanol;6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrabromide.
What is the SMILES notation for methanol;6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrabromide?
The canonical SMILES for methanol;6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrabromide is CO.CO.CO.CO.CO.CO.[Br-].[Br-].[Br-].[Br-].c1ccc2c(c1)Cn1cc[n+](c1)C[n+]1ccn(c1)Cc1ccccc1Cn1cc[n+](c1)C[n+]1ccn(c1)C2.
What is the InChIKey of methanol;6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrabromide?
The InChIKey is ZHTJJGFMMZOUQU-UHFFFAOYSA-J. The full InChI is InChI=1S/C30H32N8.6CH4O.4BrH/c1-2-6-28-18-32-10-14-36(22-32)26-38-16-12-34(24-38)20-30-8-4-3-7-29(30)19-33-11-15-37(23-33)25-35-13-9-31(21-35)17-27(28)5-1;6*1-2;;;;/h1-16,21-24H,17-20,25-26H2;6*2H,1H3;4*1H/q+4;;;;;;;;;;/p-4.
What are the key properties of methanol;6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrabromide?
methanol;6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrabromide has a molecular weight of 1016.51 g/mol, XLogP of -12.77, 0 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrabromide is sourced from PubChem (CID 139159302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).