6-azaniumylhexylazanium;methanol;bis(2,3,4,5-tetrabromo-6-methoxycarbonylbenzoate)

C26H32Br8N2O10 — CID 139082040

IUPAC6-azaniumylhexylazanium;methanol;bis(2,3,4,5-tetrabromo-6-methoxycarbonylbenzoate)
SMILESCO.CO.COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)[O-].COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)[O-].[NH3+]CCCCCC[NH3+]
InChIInChI=1S/2C9H4Br4O4.C6H16N2.2CH4O/c2*1-17-9(16)3-2(8(14)15)4(10)6(12)7(13)5(3)11;7-5-3-1-2-4-6-8;2*1-2/h2*1H3,(H,14,15);1-8H2;2*2H,1H3
InChIKeyMZUWUSIFWSNYCL-UHFFFAOYSA-N
MW1171.78 g/mol
LogP4.02
Rot. Bonds9

About 6-azaniumylhexylazanium;methanol;bis(2,3,4,5-tetrabromo-6-methoxycarbonylbenzoate)

6-azaniumylhexylazanium;methanol;bis(2,3,4,5-tetrabromo-6-methoxycarbonylbenzoate) (PubChem CID 139082040) has the molecular formula C26H32Br8N2O10 and a molecular weight of 1171.78 g/mol. Its IUPAC name is 6-azaniumylhexylazanium;methanol;bis(2,3,4,5-tetrabromo-6-methoxycarbonylbenzoate).

Molecular Properties

Compound Name6-azaniumylhexylazanium;methanol;bis(2,3,4,5-tetrabromo-6-methoxycarbonylbenzoate)
PubChem CID139082040
Molecular FormulaC26H32Br8N2O10
Molecular Weight1171.78 g/mol
Exact Mass1163.55
IUPAC Name6-azaniumylhexylazanium;methanol;bis(2,3,4,5-tetrabromo-6-methoxycarbonylbenzoate)
SMILESCO.CO.COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)[O-].COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)[O-].[NH3+]CCCCCC[NH3+]
InChIInChI=1S/2C9H4Br4O4.C6H16N2.2CH4O/c2*1-17-9(16)3-2(8(14)15)4(10)6(12)7(13)5(3)11;7-5-3-1-2-4-6-8;2*1-2/h2*1H3,(H,14,15);1-8H2;2*2H,1H3
InChIKeyMZUWUSIFWSNYCL-UHFFFAOYSA-N
XLogP4.02
TPSA228.60 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001171.78
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-azaniumylhexylazanium;methanol;bis(2,3,4,5-tetrabromo-6-methoxycarbonylbenzoate)?
The IUPAC name of 6-azaniumylhexylazanium;methanol;bis(2,3,4,5-tetrabromo-6-methoxycarbonylbenzoate) (CID 139082040) is 6-azaniumylhexylazanium;methanol;bis(2,3,4,5-tetrabromo-6-methoxycarbonylbenzoate).
What is the SMILES notation for 6-azaniumylhexylazanium;methanol;bis(2,3,4,5-tetrabromo-6-methoxycarbonylbenzoate)?
The canonical SMILES for 6-azaniumylhexylazanium;methanol;bis(2,3,4,5-tetrabromo-6-methoxycarbonylbenzoate) is CO.CO.COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)[O-].COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)[O-].[NH3+]CCCCCC[NH3+].
What is the InChIKey of 6-azaniumylhexylazanium;methanol;bis(2,3,4,5-tetrabromo-6-methoxycarbonylbenzoate)?
The InChIKey is MZUWUSIFWSNYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H4Br4O4.C6H16N2.2CH4O/c2*1-17-9(16)3-2(8(14)15)4(10)6(12)7(13)5(3)11;7-5-3-1-2-4-6-8;2*1-2/h2*1H3,(H,14,15);1-8H2;2*2H,1H3.
What are the key properties of 6-azaniumylhexylazanium;methanol;bis(2,3,4,5-tetrabromo-6-methoxycarbonylbenzoate)?
6-azaniumylhexylazanium;methanol;bis(2,3,4,5-tetrabromo-6-methoxycarbonylbenzoate) has a molecular weight of 1171.78 g/mol, XLogP of 4.02, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azaniumylhexylazanium;methanol;bis(2,3,4,5-tetrabromo-6-methoxycarbonylbenzoate) is sourced from PubChem (CID 139082040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).