[2-hydroxy-5-methoxycarbonyl-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium

C16H28N2O3+2 — CID 101359317

IUPAC[2-hydroxy-5-methoxycarbonyl-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium
SMILESCOC(=O)c1cc(C[N+](C)(C)C)c(O)c(C[N+](C)(C)C)c1
InChIInChI=1S/C16H27N2O3/c1-17(2,3)10-13-8-12(16(20)21-7)9-14(15(13)19)11-18(4,5)6/h8-9H,10-11H2,1-7H3/q+1/p+1
InChIKeyRPBXUGOKVFBNGI-UHFFFAOYSA-O
MW296.41 g/mol
LogP1.59
Rot. Bonds5

About [2-hydroxy-5-methoxycarbonyl-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium

[2-hydroxy-5-methoxycarbonyl-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium (PubChem CID 101359317) has the molecular formula C16H28N2O3+2 and a molecular weight of 296.41 g/mol. Its IUPAC name is [2-hydroxy-5-methoxycarbonyl-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium.

Molecular Properties

Compound Name[2-hydroxy-5-methoxycarbonyl-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium
PubChem CID101359317
Molecular FormulaC16H28N2O3+2
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name[2-hydroxy-5-methoxycarbonyl-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium
SMILESCOC(=O)c1cc(C[N+](C)(C)C)c(O)c(C[N+](C)(C)C)c1
InChIInChI=1S/C16H27N2O3/c1-17(2,3)10-13-8-12(16(20)21-7)9-14(15(13)19)11-18(4,5)6/h8-9H,10-11H2,1-7H3/q+1/p+1
InChIKeyRPBXUGOKVFBNGI-UHFFFAOYSA-O
XLogP1.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-tris(methoxymethyl)benzoate
CID 175749351
[5-(hydrazinecarbonyl)-2-methoxyphenyl]methyl-trimethylazanium
CID 169283908
dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
CID 11790883
dimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate
CID 8536461
methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonyl-3-methylphenyl)-5-methylbenzoate
CID 44552214
methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053
bromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate
CID 175420883
methyl 3-fluoro-4,5-dihydroxybenzoate
CID 89407915
methyl 3-bromo-4-hydroxy-5-(2-methylprop-2-enyl)benzoate;methyl 4-hydroxy-3-(2-methylprop-2-enyl)benzoate
CID 160874727
methyl 3-hydroxy-5-(hydroxymethoxy)benzoate
CID 143054476
methyl 3-(aminomethyl)-4-hydroxybenzoate;hydrochloride
CID 46786076
dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 57387038

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-5-methoxycarbonyl-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium?
The IUPAC name of [2-hydroxy-5-methoxycarbonyl-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium (CID 101359317) is [2-hydroxy-5-methoxycarbonyl-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium.
What is the SMILES notation for [2-hydroxy-5-methoxycarbonyl-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium?
The canonical SMILES for [2-hydroxy-5-methoxycarbonyl-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium is COC(=O)c1cc(C[N+](C)(C)C)c(O)c(C[N+](C)(C)C)c1.
What is the InChIKey of [2-hydroxy-5-methoxycarbonyl-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium?
The InChIKey is RPBXUGOKVFBNGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H27N2O3/c1-17(2,3)10-13-8-12(16(20)21-7)9-14(15(13)19)11-18(4,5)6/h8-9H,10-11H2,1-7H3/q+1/p+1.
What are the key properties of [2-hydroxy-5-methoxycarbonyl-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium?
[2-hydroxy-5-methoxycarbonyl-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium has a molecular weight of 296.41 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-5-methoxycarbonyl-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium is sourced from PubChem (CID 101359317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).