3-aminopropyl(diethyl)azanium;2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate

C23H38N2O4 — CID 140549510

IUPAC3-aminopropyl(diethyl)azanium;2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate
SMILESCC[NH+](CC)CCCN.Cc1ccc(C(=O)C2(O)CCCCC2C(=O)[O-])cc1C
InChIInChI=1S/C16H20O4.C7H18N2/c1-10-6-7-12(9-11(10)2)14(17)16(20)8-4-3-5-13(16)15(18)19;1-3-9(4-2)7-5-6-8/h6-7,9,13,20H,3-5,8H2,1-2H3,(H,18,19);3-8H2,1-2H3
InChIKeyLPEOHKSWXZSWRF-UHFFFAOYSA-N
MW406.57 g/mol
LogP0.42
Rot. Bonds8

About 3-aminopropyl(diethyl)azanium;2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate

3-aminopropyl(diethyl)azanium;2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate (PubChem CID 140549510) has the molecular formula C23H38N2O4 and a molecular weight of 406.57 g/mol. Its IUPAC name is 3-aminopropyl(diethyl)azanium;2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name3-aminopropyl(diethyl)azanium;2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate
PubChem CID140549510
Molecular FormulaC23H38N2O4
Molecular Weight406.57 g/mol
Exact Mass406.28
IUPAC Name3-aminopropyl(diethyl)azanium;2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate
SMILESCC[NH+](CC)CCCN.Cc1ccc(C(=O)C2(O)CCCCC2C(=O)[O-])cc1C
InChIInChI=1S/C16H20O4.C7H18N2/c1-10-6-7-12(9-11(10)2)14(17)16(20)8-4-3-5-13(16)15(18)19;1-3-9(4-2)7-5-6-8/h6-7,9,13,20H,3-5,8H2,1-2H3,(H,18,19);3-8H2,1-2H3
InChIKeyLPEOHKSWXZSWRF-UHFFFAOYSA-N
XLogP0.42
TPSA107.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl(diethyl)azanium;2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate?
The IUPAC name of 3-aminopropyl(diethyl)azanium;2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate (CID 140549510) is 3-aminopropyl(diethyl)azanium;2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for 3-aminopropyl(diethyl)azanium;2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for 3-aminopropyl(diethyl)azanium;2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate is CC[NH+](CC)CCCN.Cc1ccc(C(=O)C2(O)CCCCC2C(=O)[O-])cc1C.
What is the InChIKey of 3-aminopropyl(diethyl)azanium;2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate?
The InChIKey is LPEOHKSWXZSWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4.C7H18N2/c1-10-6-7-12(9-11(10)2)14(17)16(20)8-4-3-5-13(16)15(18)19;1-3-9(4-2)7-5-6-8/h6-7,9,13,20H,3-5,8H2,1-2H3,(H,18,19);3-8H2,1-2H3.
What are the key properties of 3-aminopropyl(diethyl)azanium;2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate?
3-aminopropyl(diethyl)azanium;2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate has a molecular weight of 406.57 g/mol, XLogP of 0.42, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl(diethyl)azanium;2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 140549510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).