2-butoxy-3-methoxybenzoate;2-(4-methylmorpholin-4-ium-4-yl)ethanol;iodide

C19H31INO6- — CID 21128413

IUPAC2-butoxy-3-methoxybenzoate;2-(4-methylmorpholin-4-ium-4-yl)ethanol;iodide
SMILESCCCCOc1c(OC)cccc1C(=O)[O-].C[N+]1(CCO)CCOCC1.[I-]
InChIInChI=1S/C12H16O4.C7H16NO2.HI/c1-3-4-8-16-11-9(12(13)14)6-5-7-10(11)15-2;1-8(2-5-9)3-6-10-7-4-8;/h5-7H,3-4,8H2,1-2H3,(H,13,14);9H,2-7H2,1H3;1H/q;+1;/p-2
InChIKeyZJEVRIWNONOBIX-UHFFFAOYSA-L
MW496.36 g/mol
LogP-2.30
Rot. Bonds8

About 2-butoxy-3-methoxybenzoate;2-(4-methylmorpholin-4-ium-4-yl)ethanol;iodide

2-butoxy-3-methoxybenzoate;2-(4-methylmorpholin-4-ium-4-yl)ethanol;iodide (PubChem CID 21128413) has the molecular formula C19H31INO6- and a molecular weight of 496.36 g/mol. Its IUPAC name is 2-butoxy-3-methoxybenzoate;2-(4-methylmorpholin-4-ium-4-yl)ethanol;iodide.

Molecular Properties

Compound Name2-butoxy-3-methoxybenzoate;2-(4-methylmorpholin-4-ium-4-yl)ethanol;iodide
PubChem CID21128413
Molecular FormulaC19H31INO6-
Molecular Weight496.36 g/mol
Exact Mass496.12
IUPAC Name2-butoxy-3-methoxybenzoate;2-(4-methylmorpholin-4-ium-4-yl)ethanol;iodide
SMILESCCCCOc1c(OC)cccc1C(=O)[O-].C[N+]1(CCO)CCOCC1.[I-]
InChIInChI=1S/C12H16O4.C7H16NO2.HI/c1-3-4-8-16-11-9(12(13)14)6-5-7-10(11)15-2;1-8(2-5-9)3-6-10-7-4-8;/h5-7H,3-4,8H2,1-2H3,(H,13,14);9H,2-7H2,1H3;1H/q;+1;/p-2
InChIKeyZJEVRIWNONOBIX-UHFFFAOYSA-L
XLogP-2.30
TPSA88.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.36
LogP ≤ 5-2.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(dimethylazaniumyl)ethoxy]-3-methoxybenzoate
CID 42252513
bis(2,3-dimethoxybenzoate);dioctyltin(2+)
CID 159937238
zinc bis(2-butoxybenzoate)
CID 67242742
3-butoxy-2-methoxybenzoic acid
CID 82161610
3-methoxy-2-pentoxybenzenecarbothioamide
CID 20987605
N-(2-heptoxyphenyl)carbamate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydrobromide
CID 21152866
2-(4-methylmorpholin-4-ium-4-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate bromide
CID 3039981
hexyl 2-ethoxy-3-methoxybenzoate
CID 82186457
3-butoxy-2-(2-methoxyphenoxy)benzamide
CID 118525333
propan-2-yl 3-methoxy-2-propoxybenzoate
CID 82186231
3-(difluoromethoxy)-2-methoxybenzoate
CID 170682141
magnesium bis(2-decoxybenzoate)
CID 70413847

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-3-methoxybenzoate;2-(4-methylmorpholin-4-ium-4-yl)ethanol;iodide?
The IUPAC name of 2-butoxy-3-methoxybenzoate;2-(4-methylmorpholin-4-ium-4-yl)ethanol;iodide (CID 21128413) is 2-butoxy-3-methoxybenzoate;2-(4-methylmorpholin-4-ium-4-yl)ethanol;iodide.
What is the SMILES notation for 2-butoxy-3-methoxybenzoate;2-(4-methylmorpholin-4-ium-4-yl)ethanol;iodide?
The canonical SMILES for 2-butoxy-3-methoxybenzoate;2-(4-methylmorpholin-4-ium-4-yl)ethanol;iodide is CCCCOc1c(OC)cccc1C(=O)[O-].C[N+]1(CCO)CCOCC1.[I-].
What is the InChIKey of 2-butoxy-3-methoxybenzoate;2-(4-methylmorpholin-4-ium-4-yl)ethanol;iodide?
The InChIKey is ZJEVRIWNONOBIX-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H16O4.C7H16NO2.HI/c1-3-4-8-16-11-9(12(13)14)6-5-7-10(11)15-2;1-8(2-5-9)3-6-10-7-4-8;/h5-7H,3-4,8H2,1-2H3,(H,13,14);9H,2-7H2,1H3;1H/q;+1;/p-2.
What are the key properties of 2-butoxy-3-methoxybenzoate;2-(4-methylmorpholin-4-ium-4-yl)ethanol;iodide?
2-butoxy-3-methoxybenzoate;2-(4-methylmorpholin-4-ium-4-yl)ethanol;iodide has a molecular weight of 496.36 g/mol, XLogP of -2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-3-methoxybenzoate;2-(4-methylmorpholin-4-ium-4-yl)ethanol;iodide is sourced from PubChem (CID 21128413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).