[3-hydroxy-4-[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyliminomethyl]phenyl]-trimethylazanium

C22H32N4O2+2 — CID 135421377

IUPAC[3-hydroxy-4-[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyliminomethyl]phenyl]-trimethylazanium
SMILESC[N+](C)(C)c1ccc(/C=N/CC/N=C/c2ccc([N+](C)(C)C)cc2O)c(O)c1
InChIInChI=1S/C22H30N4O2/c1-25(2,3)19-9-7-17(21(27)13-19)15-23-11-12-24-16-18-8-10-20(14-22(18)28)26(4,5)6/h7-10,13-16H,11-12H2,1-6H3/p+2
InChIKeyRVMKPVSKYLKYMQ-UHFFFAOYSA-P
MW384.52 g/mol
LogP3.03
Rot. Bonds7

About [3-hydroxy-4-[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyliminomethyl]phenyl]-trimethylazanium

[3-hydroxy-4-[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyliminomethyl]phenyl]-trimethylazanium (PubChem CID 135421377) has the molecular formula C22H32N4O2+2 and a molecular weight of 384.52 g/mol. Its IUPAC name is [3-hydroxy-4-[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyliminomethyl]phenyl]-trimethylazanium.

Molecular Properties

Compound Name[3-hydroxy-4-[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyliminomethyl]phenyl]-trimethylazanium
PubChem CID135421377
Molecular FormulaC22H32N4O2+2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name[3-hydroxy-4-[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyliminomethyl]phenyl]-trimethylazanium
SMILESC[N+](C)(C)c1ccc(/C=N/CC/N=C/c2ccc([N+](C)(C)C)cc2O)c(O)c1
InChIInChI=1S/C22H30N4O2/c1-25(2,3)19-9-7-17(21(27)13-19)15-23-11-12-24-16-18-8-10-20(14-22(18)28)26(4,5)6/h7-10,13-16H,11-12H2,1-6H3/p+2
InChIKeyRVMKPVSKYLKYMQ-UHFFFAOYSA-P
XLogP3.03
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[bis[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyl]amino]ethyliminomethyl]-3-hydroxyphenyl]-trimethylazanium tribromide
CID 142654808
5-bromo-2-[2-[(4-bromo-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 3089504
5-(dimethylamino)-2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 135581379
3-hydroxy-4-[2-[(2-hydroxy-4-sulfophenyl)methylideneamino]ethyliminomethyl]benzenesulfonic acid
CID 135800105
bis(2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol);iron;methanol
CID 135440481
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;yttrium
CID 136641033
gold;2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 136506148
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;manganese(2+)
CID 135568472
[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
acetic acid;2-[2-[(2-hydroxy-4-methoxyphenyl)methylideneamino]ethyliminomethyl]-5-methoxyphenol;manganese
CID 135509459
cobalt;2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;hydrate
CID 135442959
sodium;cobalt;2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 135544422

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyliminomethyl]phenyl]-trimethylazanium?
The IUPAC name of [3-hydroxy-4-[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyliminomethyl]phenyl]-trimethylazanium (CID 135421377) is [3-hydroxy-4-[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyliminomethyl]phenyl]-trimethylazanium.
What is the SMILES notation for [3-hydroxy-4-[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyliminomethyl]phenyl]-trimethylazanium?
The canonical SMILES for [3-hydroxy-4-[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyliminomethyl]phenyl]-trimethylazanium is C[N+](C)(C)c1ccc(/C=N/CC/N=C/c2ccc([N+](C)(C)C)cc2O)c(O)c1.
What is the InChIKey of [3-hydroxy-4-[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyliminomethyl]phenyl]-trimethylazanium?
The InChIKey is RVMKPVSKYLKYMQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H30N4O2/c1-25(2,3)19-9-7-17(21(27)13-19)15-23-11-12-24-16-18-8-10-20(14-22(18)28)26(4,5)6/h7-10,13-16H,11-12H2,1-6H3/p+2.
What are the key properties of [3-hydroxy-4-[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyliminomethyl]phenyl]-trimethylazanium?
[3-hydroxy-4-[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyliminomethyl]phenyl]-trimethylazanium has a molecular weight of 384.52 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-[2-[[2-hydroxy-4-(trimethylazaniumyl)phenyl]methylideneamino]ethyliminomethyl]phenyl]-trimethylazanium is sourced from PubChem (CID 135421377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).