N-(2-pentoxyphenyl)-1-[2-(1-propylpiperidin-1-ium-1-yl)ethoxy]methanimidate;hydrobromide

C22H37BrN2O3 — CID 138401658

IUPACN-(2-pentoxyphenyl)-1-[2-(1-propylpiperidin-1-ium-1-yl)ethoxy]methanimidate;hydrobromide
SMILESBr.CCCCCOc1ccccc1/N=C(\[O-])OCC[N+]1(CCC)CCCCC1
InChIInChI=1S/C22H36N2O3.BrH/c1-3-5-11-18-26-21-13-8-7-12-20(21)23-22(25)27-19-17-24(14-4-2)15-9-6-10-16-24;/h7-8,12-13H,3-6,9-11,14-19H2,1-2H3;1H
InChIKeyMWDUQPSBMBRNBB-UHFFFAOYSA-N
MW457.45 g/mol
LogP4.61
Rot. Bonds11

About N-(2-pentoxyphenyl)-1-[2-(1-propylpiperidin-1-ium-1-yl)ethoxy]methanimidate;hydrobromide

N-(2-pentoxyphenyl)-1-[2-(1-propylpiperidin-1-ium-1-yl)ethoxy]methanimidate;hydrobromide (PubChem CID 138401658) has the molecular formula C22H37BrN2O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is N-(2-pentoxyphenyl)-1-[2-(1-propylpiperidin-1-ium-1-yl)ethoxy]methanimidate;hydrobromide.

Molecular Properties

Compound NameN-(2-pentoxyphenyl)-1-[2-(1-propylpiperidin-1-ium-1-yl)ethoxy]methanimidate;hydrobromide
PubChem CID138401658
Molecular FormulaC22H37BrN2O3
Molecular Weight457.45 g/mol
Exact Mass456.20
IUPAC NameN-(2-pentoxyphenyl)-1-[2-(1-propylpiperidin-1-ium-1-yl)ethoxy]methanimidate;hydrobromide
SMILESBr.CCCCCOc1ccccc1/N=C(\[O-])OCC[N+]1(CCC)CCCCC1
InChIInChI=1S/C22H36N2O3.BrH/c1-3-5-11-18-26-21-13-8-7-12-20(21)23-22(25)27-19-17-24(14-4-2)15-9-6-10-16-24;/h7-8,12-13H,3-6,9-11,14-19H2,1-2H3;1H
InChIKeyMWDUQPSBMBRNBB-UHFFFAOYSA-N
XLogP4.61
TPSA53.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.61
H-Bond Donors ≤ 50
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-butylpiperidin-1-ium-1-yl)ethyl N-(2-pentoxyphenyl)carbamate
CID 3054187
2-(1-decylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
CID 3052817
2-(1-heptylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate bromide
CID 3052810
2-(2-tetradecoxyphenyl)guanidine
CID 154378481
2-(1-propylpyrrolidin-1-ium-1-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate
CID 154676533
1-(2-naphthalen-1-yloxyethyl)-1-propylpyrrolidin-1-ium
CID 12889838
N-(2-heptoxyphenyl)carbamate;2-(1-nonylpiperidin-1-ium-1-yl)ethanol;bromide
CID 21152843
N-(2-heptoxyphenyl)carbamate;2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol;hydrobromide
CID 21152851
N-(2-heptoxyphenyl)carbamate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydrobromide
CID 21152866
N'-(2-butoxyphenyl)-2-chloroethanimidamide
CID 169368773
N-(2-heptoxyphenyl)carbamate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;bromide
CID 21152865
magnesium bis(2-decoxybenzoate)
CID 70413847

Frequently Asked Questions

What is the IUPAC name of N-(2-pentoxyphenyl)-1-[2-(1-propylpiperidin-1-ium-1-yl)ethoxy]methanimidate;hydrobromide?
The IUPAC name of N-(2-pentoxyphenyl)-1-[2-(1-propylpiperidin-1-ium-1-yl)ethoxy]methanimidate;hydrobromide (CID 138401658) is N-(2-pentoxyphenyl)-1-[2-(1-propylpiperidin-1-ium-1-yl)ethoxy]methanimidate;hydrobromide.
What is the SMILES notation for N-(2-pentoxyphenyl)-1-[2-(1-propylpiperidin-1-ium-1-yl)ethoxy]methanimidate;hydrobromide?
The canonical SMILES for N-(2-pentoxyphenyl)-1-[2-(1-propylpiperidin-1-ium-1-yl)ethoxy]methanimidate;hydrobromide is Br.CCCCCOc1ccccc1/N=C(\[O-])OCC[N+]1(CCC)CCCCC1.
What is the InChIKey of N-(2-pentoxyphenyl)-1-[2-(1-propylpiperidin-1-ium-1-yl)ethoxy]methanimidate;hydrobromide?
The InChIKey is MWDUQPSBMBRNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O3.BrH/c1-3-5-11-18-26-21-13-8-7-12-20(21)23-22(25)27-19-17-24(14-4-2)15-9-6-10-16-24;/h7-8,12-13H,3-6,9-11,14-19H2,1-2H3;1H.
What are the key properties of N-(2-pentoxyphenyl)-1-[2-(1-propylpiperidin-1-ium-1-yl)ethoxy]methanimidate;hydrobromide?
N-(2-pentoxyphenyl)-1-[2-(1-propylpiperidin-1-ium-1-yl)ethoxy]methanimidate;hydrobromide has a molecular weight of 457.45 g/mol, XLogP of 4.61, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pentoxyphenyl)-1-[2-(1-propylpiperidin-1-ium-1-yl)ethoxy]methanimidate;hydrobromide is sourced from PubChem (CID 138401658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).