[4-[2-[bis[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyl]amino]ethyliminomethyl]-3-hydroxyphenyl]-trimethylazanium tribromide

C36H54Br3N7O3 — CID 142654808

IUPAC[4-[2-[bis[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyl]amino]ethyliminomethyl]-3-hydroxyphenyl]-trimethylazanium tribromide
SMILESC[N+](C)(C)c1ccc(/C=N/CCN(CC/N=C/c2ccc([N+](C)(C)C)cc2O)CC/N=C/c2ccc([N+](C)(C)C)cc2O)c(O)c1.[Br-].[Br-].[Br-]
InChIInChI=1S/C36H51N7O3.3BrH/c1-41(2,3)31-13-10-28(34(44)22-31)25-37-16-19-40(20-17-38-26-29-11-14-32(23-35(29)45)42(4,5)6)21-18-39-27-30-12-15-33(24-36(30)46)43(7,8)9;;;/h10-15,22-27H,16-21H2,1-9H3;3*1H
InChIKeyVYCFERIMMWESGQ-UHFFFAOYSA-N
MW872.59 g/mol
LogP-4.64
Rot. Bonds15

About [4-[2-[bis[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyl]amino]ethyliminomethyl]-3-hydroxyphenyl]-trimethylazanium tribromide

[4-[2-[bis[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyl]amino]ethyliminomethyl]-3-hydroxyphenyl]-trimethylazanium tribromide (PubChem CID 142654808) has the molecular formula C36H54Br3N7O3 and a molecular weight of 872.59 g/mol. Its IUPAC name is [4-[2-[bis[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyl]amino]ethyliminomethyl]-3-hydroxyphenyl]-trimethylazanium tribromide.

Molecular Properties

Compound Name[4-[2-[bis[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyl]amino]ethyliminomethyl]-3-hydroxyphenyl]-trimethylazanium tribromide
PubChem CID142654808
Molecular FormulaC36H54Br3N7O3
Molecular Weight872.59 g/mol
Exact Mass869.18
IUPAC Name[4-[2-[bis[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyl]amino]ethyliminomethyl]-3-hydroxyphenyl]-trimethylazanium tribromide
SMILESC[N+](C)(C)c1ccc(/C=N/CCN(CC/N=C/c2ccc([N+](C)(C)C)cc2O)CC/N=C/c2ccc([N+](C)(C)C)cc2O)c(O)c1.[Br-].[Br-].[Br-]
InChIInChI=1S/C36H51N7O3.3BrH/c1-41(2,3)31-13-10-28(34(44)22-31)25-37-16-19-40(20-17-38-26-29-11-14-32(23-35(29)45)42(4,5)6)21-18-39-27-30-12-15-33(24-36(30)46)43(7,8)9;;;/h10-15,22-27H,16-21H2,1-9H3;3*1H
InChIKeyVYCFERIMMWESGQ-UHFFFAOYSA-N
XLogP-4.64
TPSA101.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500872.59
LogP ≤ 5-4.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[bis[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyl]amino]ethyliminomethyl]-3-hydroxyphenyl]-trimethylazanium tribromide?
The IUPAC name of [4-[2-[bis[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyl]amino]ethyliminomethyl]-3-hydroxyphenyl]-trimethylazanium tribromide (CID 142654808) is [4-[2-[bis[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyl]amino]ethyliminomethyl]-3-hydroxyphenyl]-trimethylazanium tribromide.
What is the SMILES notation for [4-[2-[bis[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyl]amino]ethyliminomethyl]-3-hydroxyphenyl]-trimethylazanium tribromide?
The canonical SMILES for [4-[2-[bis[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyl]amino]ethyliminomethyl]-3-hydroxyphenyl]-trimethylazanium tribromide is C[N+](C)(C)c1ccc(/C=N/CCN(CC/N=C/c2ccc([N+](C)(C)C)cc2O)CC/N=C/c2ccc([N+](C)(C)C)cc2O)c(O)c1.[Br-].[Br-].[Br-].
What is the InChIKey of [4-[2-[bis[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyl]amino]ethyliminomethyl]-3-hydroxyphenyl]-trimethylazanium tribromide?
The InChIKey is VYCFERIMMWESGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N7O3.3BrH/c1-41(2,3)31-13-10-28(34(44)22-31)25-37-16-19-40(20-17-38-26-29-11-14-32(23-35(29)45)42(4,5)6)21-18-39-27-30-12-15-33(24-36(30)46)43(7,8)9;;;/h10-15,22-27H,16-21H2,1-9H3;3*1H.
What are the key properties of [4-[2-[bis[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyl]amino]ethyliminomethyl]-3-hydroxyphenyl]-trimethylazanium tribromide?
[4-[2-[bis[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyl]amino]ethyliminomethyl]-3-hydroxyphenyl]-trimethylazanium tribromide has a molecular weight of 872.59 g/mol, XLogP of -4.64, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[bis[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyl]amino]ethyliminomethyl]-3-hydroxyphenyl]-trimethylazanium tribromide is sourced from PubChem (CID 142654808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).