[4-hydroxy-3-[[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethyl-[2-[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethylamino]ethyl]azaniumylidene]methyl]phenyl]-trimethylazanium;trihydrobromide

C36H58Br3N7O3+4 — CID 173183561

IUPAC[4-hydroxy-3-[[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethyl-[2-[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethylamino]ethyl]azaniumylidene]methyl]phenyl]-trimethylazanium;trihydrobromide
SMILESBr.Br.Br.C[N+](C)(C)c1ccc(O)c(/C=[N+](\CC/N=C/c2cc([N+](C)(C)C)ccc2O)CCNCC/N=C/c2cc([N+](C)(C)C)ccc2O)c1
InChIInChI=1S/C36H52N7O3.3BrH/c1-41(2,3)31-10-13-34(44)28(22-31)25-38-17-16-37-18-20-40(27-30-24-33(43(7,8)9)12-15-36(30)46)21-19-39-26-29-23-32(42(4,5)6)11-14-35(29)45;;;/h10-15,22-27,37H,16-21H2,1-9H3;3*1H/q+1;;;/p+3
InChIKeyFZZDXNQQULYWTE-UHFFFAOYSA-Q
MW876.62 g/mol
LogP5.39
Rot. Bonds15

About [4-hydroxy-3-[[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethyl-[2-[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethylamino]ethyl]azaniumylidene]methyl]phenyl]-trimethylazanium;trihydrobromide

[4-hydroxy-3-[[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethyl-[2-[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethylamino]ethyl]azaniumylidene]methyl]phenyl]-trimethylazanium;trihydrobromide (PubChem CID 173183561) has the molecular formula C36H58Br3N7O3+4 and a molecular weight of 876.62 g/mol. Its IUPAC name is [4-hydroxy-3-[[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethyl-[2-[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethylamino]ethyl]azaniumylidene]methyl]phenyl]-trimethylazanium;trihydrobromide.

Molecular Properties

Compound Name[4-hydroxy-3-[[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethyl-[2-[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethylamino]ethyl]azaniumylidene]methyl]phenyl]-trimethylazanium;trihydrobromide
PubChem CID173183561
Molecular FormulaC36H58Br3N7O3+4
Molecular Weight876.62 g/mol
Exact Mass873.21
IUPAC Name[4-hydroxy-3-[[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethyl-[2-[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethylamino]ethyl]azaniumylidene]methyl]phenyl]-trimethylazanium;trihydrobromide
SMILESBr.Br.Br.C[N+](C)(C)c1ccc(O)c(/C=[N+](\CC/N=C/c2cc([N+](C)(C)C)ccc2O)CCNCC/N=C/c2cc([N+](C)(C)C)ccc2O)c1
InChIInChI=1S/C36H52N7O3.3BrH/c1-41(2,3)31-10-13-34(44)28(22-31)25-38-17-16-37-18-20-40(27-30-24-33(43(7,8)9)12-15-36(30)46)21-19-39-26-29-23-32(42(4,5)6)11-14-35(29)45;;;/h10-15,22-27,37H,16-21H2,1-9H3;3*1H/q+1;;;/p+3
InChIKeyFZZDXNQQULYWTE-UHFFFAOYSA-Q
XLogP5.39
TPSA100.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.62
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [4-hydroxy-3-[[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethyl-[2-[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethylamino]ethyl]azaniumylidene]methyl]phenyl]-trimethylazanium;trihydrobromide with MolForge

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Related Compounds

[3-hydroxy-4-[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyliminomethyl]phenyl]-trimethylazanium
CID 135421377
2-[2-(2-aminoethylamino)ethyliminomethyl]benzene-1,4-diol
CID 136801162
[4-[2-[bis[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyl]amino]ethyliminomethyl]-3-hydroxyphenyl]-trimethylazanium tribromide
CID 142654808
2-[3-[2-[3-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-4-propan-2-ylphenol
CID 135587662
2-[2-(2-hydroxyethylamino)ethyliminomethyl]phenol
CID 139082337
4-bromo-2-[8-[(5-bromo-2-hydroxyphenyl)methylideneamino]octyliminomethyl]phenol
CID 139081919
2-[4-[(2-hydroxy-5-methylphenyl)methylideneamino]butyliminomethyl]-4-methylphenol
CID 136759942
iron(3+);bis(2-[2-(methylamino)ethyliminomethyl]-4-nitrophenol)
CID 135459871
2-[3-[2-[3-[(2-hydroxyphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]phenol
CID 5260284
2-[2-[2-[(2-nitrosophenyl)methylideneamino]ethylamino]ethyliminomethyl]phenol
CID 137241052
N-[3-[(5-ethoxy-2-hydroxyphenyl)methylideneamino]propyl]methanesulfonamide
CID 136575617
4-ethenyl-2-[2-[(5-ethenyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 156779532

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-[[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethyl-[2-[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethylamino]ethyl]azaniumylidene]methyl]phenyl]-trimethylazanium;trihydrobromide?
The IUPAC name of [4-hydroxy-3-[[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethyl-[2-[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethylamino]ethyl]azaniumylidene]methyl]phenyl]-trimethylazanium;trihydrobromide (CID 173183561) is [4-hydroxy-3-[[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethyl-[2-[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethylamino]ethyl]azaniumylidene]methyl]phenyl]-trimethylazanium;trihydrobromide.
What is the SMILES notation for [4-hydroxy-3-[[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethyl-[2-[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethylamino]ethyl]azaniumylidene]methyl]phenyl]-trimethylazanium;trihydrobromide?
The canonical SMILES for [4-hydroxy-3-[[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethyl-[2-[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethylamino]ethyl]azaniumylidene]methyl]phenyl]-trimethylazanium;trihydrobromide is Br.Br.Br.C[N+](C)(C)c1ccc(O)c(/C=[N+](\CC/N=C/c2cc([N+](C)(C)C)ccc2O)CCNCC/N=C/c2cc([N+](C)(C)C)ccc2O)c1.
What is the InChIKey of [4-hydroxy-3-[[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethyl-[2-[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethylamino]ethyl]azaniumylidene]methyl]phenyl]-trimethylazanium;trihydrobromide?
The InChIKey is FZZDXNQQULYWTE-UHFFFAOYSA-Q. The full InChI is InChI=1S/C36H52N7O3.3BrH/c1-41(2,3)31-10-13-34(44)28(22-31)25-38-17-16-37-18-20-40(27-30-24-33(43(7,8)9)12-15-36(30)46)21-19-39-26-29-23-32(42(4,5)6)11-14-35(29)45;;;/h10-15,22-27,37H,16-21H2,1-9H3;3*1H/q+1;;;/p+3.
What are the key properties of [4-hydroxy-3-[[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethyl-[2-[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethylamino]ethyl]azaniumylidene]methyl]phenyl]-trimethylazanium;trihydrobromide?
[4-hydroxy-3-[[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethyl-[2-[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethylamino]ethyl]azaniumylidene]methyl]phenyl]-trimethylazanium;trihydrobromide has a molecular weight of 876.62 g/mol, XLogP of 5.39, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-[[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethyl-[2-[2-[[2-hydroxy-5-(trimethylazaniumyl)phenyl]methylideneamino]ethylamino]ethyl]azaniumylidene]methyl]phenyl]-trimethylazanium;trihydrobromide is sourced from PubChem (CID 173183561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).