2-azaniumylethyl-[2-[[3-[[2-(2-azaniumylethylazaniumyl)ethylazaniumyl]methyl]-2-hydroxyphenyl]methylazaniumyl]ethyl]azanium hexabromide

C16H38Br6N6O — CID 10865701

IUPAC2-azaniumylethyl-[2-[[3-[[2-(2-azaniumylethylazaniumyl)ethylazaniumyl]methyl]-2-hydroxyphenyl]methylazaniumyl]ethyl]azanium hexabromide
SMILES[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[NH3+]CC[NH2+]CC[NH2+]Cc1cccc(C[NH2+]CC[NH2+]CC[NH3+])c1O
InChIInChI=1S/C16H32N6O.6BrH/c17-4-6-19-8-10-21-12-14-2-1-3-15(16(14)23)13-22-11-9-20-7-5-18;;;;;;/h1-3,19-23H,4-13,17-18H2;6*1H
InChIKeyRJFSFLBQUJXFAH-UHFFFAOYSA-N
MW809.94 g/mol
LogP-24.85
Rot. Bonds14

About 2-azaniumylethyl-[2-[[3-[[2-(2-azaniumylethylazaniumyl)ethylazaniumyl]methyl]-2-hydroxyphenyl]methylazaniumyl]ethyl]azanium hexabromide

2-azaniumylethyl-[2-[[3-[[2-(2-azaniumylethylazaniumyl)ethylazaniumyl]methyl]-2-hydroxyphenyl]methylazaniumyl]ethyl]azanium hexabromide (PubChem CID 10865701) has the molecular formula C16H38Br6N6O and a molecular weight of 809.94 g/mol. Its IUPAC name is 2-azaniumylethyl-[2-[[3-[[2-(2-azaniumylethylazaniumyl)ethylazaniumyl]methyl]-2-hydroxyphenyl]methylazaniumyl]ethyl]azanium hexabromide.

Molecular Properties

Compound Name2-azaniumylethyl-[2-[[3-[[2-(2-azaniumylethylazaniumyl)ethylazaniumyl]methyl]-2-hydroxyphenyl]methylazaniumyl]ethyl]azanium hexabromide
PubChem CID10865701
Molecular FormulaC16H38Br6N6O
Molecular Weight809.94 g/mol
Exact Mass803.82
IUPAC Name2-azaniumylethyl-[2-[[3-[[2-(2-azaniumylethylazaniumyl)ethylazaniumyl]methyl]-2-hydroxyphenyl]methylazaniumyl]ethyl]azanium hexabromide
SMILES[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[NH3+]CC[NH2+]CC[NH2+]Cc1cccc(C[NH2+]CC[NH2+]CC[NH3+])c1O
InChIInChI=1S/C16H32N6O.6BrH/c17-4-6-19-8-10-21-12-14-2-1-3-15(16(14)23)13-22-11-9-20-7-5-18;;;;;;/h1-3,19-23H,4-13,17-18H2;6*1H
InChIKeyRJFSFLBQUJXFAH-UHFFFAOYSA-N
XLogP-24.85
TPSA141.95 Ų
H-Bond Donors7
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.94
LogP ≤ 5-24.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-azaniumylethyl-[2-[[3-[[2-(2-azaniumylethylazaniumyl)ethylazaniumyl]methyl]-2-hydroxyphenyl]methylazaniumyl]ethyl]azanium hexabromide with MolForge

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Related Compounds

2-[(2-hydroxyphenyl)methylazaniumyl]ethyl-dimethylazanium
CID 7324401
(2-hydroxy-3-methoxyphenyl)methyl-(2-morpholin-4-ium-4-ylethyl)azanium
CID 7263976
(2-chlorophenyl)methyl-(2-hydroxyethyl)azanium
CID 7018888
2-azaniumylethyl(4-phenylbutyl)azanium dichloride
CID 11118971
2-[(hydroxyamino)methyl]-6-(hydroxymethyl)phenol
CID 117276695
(2-chlorophenyl)methyl-(3-hydroxypropyl)azanium
CID 7018885
(2-hydroxyphenyl)methylazanium
CID 6930904
2-[[2-hydroxy-3-[(2-hydroxy-3-methylphenyl)methyl]phenyl]methyl]-6-methylphenol
CID 20768179
2-(2-hydroxyethyl)-6-(hydroxymethyl)phenol
CID 117276602
bis(2,6-diethylphenol);1,4-xylene
CID 160641052
2-azaniumylethyl(ethyl)azanium dibromide
CID 160800492
2-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)acetic acid
CID 12557642

Frequently Asked Questions

What is the IUPAC name of 2-azaniumylethyl-[2-[[3-[[2-(2-azaniumylethylazaniumyl)ethylazaniumyl]methyl]-2-hydroxyphenyl]methylazaniumyl]ethyl]azanium hexabromide?
The IUPAC name of 2-azaniumylethyl-[2-[[3-[[2-(2-azaniumylethylazaniumyl)ethylazaniumyl]methyl]-2-hydroxyphenyl]methylazaniumyl]ethyl]azanium hexabromide (CID 10865701) is 2-azaniumylethyl-[2-[[3-[[2-(2-azaniumylethylazaniumyl)ethylazaniumyl]methyl]-2-hydroxyphenyl]methylazaniumyl]ethyl]azanium hexabromide.
What is the SMILES notation for 2-azaniumylethyl-[2-[[3-[[2-(2-azaniumylethylazaniumyl)ethylazaniumyl]methyl]-2-hydroxyphenyl]methylazaniumyl]ethyl]azanium hexabromide?
The canonical SMILES for 2-azaniumylethyl-[2-[[3-[[2-(2-azaniumylethylazaniumyl)ethylazaniumyl]methyl]-2-hydroxyphenyl]methylazaniumyl]ethyl]azanium hexabromide is [Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[NH3+]CC[NH2+]CC[NH2+]Cc1cccc(C[NH2+]CC[NH2+]CC[NH3+])c1O.
What is the InChIKey of 2-azaniumylethyl-[2-[[3-[[2-(2-azaniumylethylazaniumyl)ethylazaniumyl]methyl]-2-hydroxyphenyl]methylazaniumyl]ethyl]azanium hexabromide?
The InChIKey is RJFSFLBQUJXFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N6O.6BrH/c17-4-6-19-8-10-21-12-14-2-1-3-15(16(14)23)13-22-11-9-20-7-5-18;;;;;;/h1-3,19-23H,4-13,17-18H2;6*1H.
What are the key properties of 2-azaniumylethyl-[2-[[3-[[2-(2-azaniumylethylazaniumyl)ethylazaniumyl]methyl]-2-hydroxyphenyl]methylazaniumyl]ethyl]azanium hexabromide?
2-azaniumylethyl-[2-[[3-[[2-(2-azaniumylethylazaniumyl)ethylazaniumyl]methyl]-2-hydroxyphenyl]methylazaniumyl]ethyl]azanium hexabromide has a molecular weight of 809.94 g/mol, XLogP of -24.85, 14 rotatable bonds, 7 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylethyl-[2-[[3-[[2-(2-azaniumylethylazaniumyl)ethylazaniumyl]methyl]-2-hydroxyphenyl]methylazaniumyl]ethyl]azanium hexabromide is sourced from PubChem (CID 10865701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).