butyl-methoxycarbonyl-methylideneazanium

C7H14NO2+ — CID 58361251

IUPACbutyl-methoxycarbonyl-methylideneazanium
SMILESC=[N+](CCCC)C(=O)OC
InChIInChI=1S/C7H14NO2/c1-4-5-6-8(2)7(9)10-3/h2,4-6H2,1,3H3/q+1
InChIKeyHWGKBHZIMKOVCI-UHFFFAOYSA-N
MW144.19 g/mol
LogP1.27
Rot. Bonds3

About butyl-methoxycarbonyl-methylideneazanium

butyl-methoxycarbonyl-methylideneazanium (PubChem CID 58361251) has the molecular formula C7H14NO2+ and a molecular weight of 144.19 g/mol. Its IUPAC name is butyl-methoxycarbonyl-methylideneazanium.

Molecular Properties

Compound Namebutyl-methoxycarbonyl-methylideneazanium
PubChem CID58361251
Molecular FormulaC7H14NO2+
Molecular Weight144.19 g/mol
Exact Mass144.10
IUPAC Namebutyl-methoxycarbonyl-methylideneazanium
SMILESC=[N+](CCCC)C(=O)OC
InChIInChI=1S/C7H14NO2/c1-4-5-6-8(2)7(9)10-3/h2,4-6H2,1,3H3/q+1
InChIKeyHWGKBHZIMKOVCI-UHFFFAOYSA-N
XLogP1.27
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.19
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl butylmethylcarbamate
CID 568333
methyl 3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate
CID 16059584
methyl N-butyl-N-(methoxymethyl)carbamate
CID 139914062
methyl N-(4-fluorobutyl)-N-methylcarbamate
CID 169926982
methyl N-ethyl-N-propylcarbamate
CID 21690027
methyl N-methyl-N-propylcarbamate
CID 22327026
[Butyl(methoxymethylidene)azaniumyl]formate
CID 88471151
Butyl-carboxy-(methoxymethylidene)azanium
CID 88471152
Butyl-ethoxycarbonyl-methylideneazanium
CID 101433567
Methoxycarbonyl-(oxomethylidene)-propan-2-ylazanium
CID 158040695
Methyliminomethyl pyrrolidine-1-carboxylate
CID 175073668

Frequently Asked Questions

What is the IUPAC name of butyl-methoxycarbonyl-methylideneazanium?
The IUPAC name of butyl-methoxycarbonyl-methylideneazanium (CID 58361251) is butyl-methoxycarbonyl-methylideneazanium.
What is the SMILES notation for butyl-methoxycarbonyl-methylideneazanium?
The canonical SMILES for butyl-methoxycarbonyl-methylideneazanium is C=[N+](CCCC)C(=O)OC.
What is the InChIKey of butyl-methoxycarbonyl-methylideneazanium?
The InChIKey is HWGKBHZIMKOVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14NO2/c1-4-5-6-8(2)7(9)10-3/h2,4-6H2,1,3H3/q+1.
What are the key properties of butyl-methoxycarbonyl-methylideneazanium?
butyl-methoxycarbonyl-methylideneazanium has a molecular weight of 144.19 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-methoxycarbonyl-methylideneazanium is sourced from PubChem (CID 58361251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).