6-[2-(1-methylpyrrolidin-2-yl)ethylamino]hexyl 2-hexyldecanoate

C29H58N2O2 — CID 170743393

IUPAC6-[2-(1-methylpyrrolidin-2-yl)ethylamino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCNCCC1CCCN1C
InChIInChI=1S/C29H58N2O2/c1-4-6-8-10-11-15-20-27(19-14-9-7-5-2)29(32)33-26-17-13-12-16-23-30-24-22-28-21-18-25-31(28)3/h27-28,30H,4-26H2,1-3H3
InChIKeyCKWZPMJIMLXGQY-UHFFFAOYSA-N
MW466.80 g/mol
LogP7.50
Rot. Bonds23

About 6-[2-(1-methylpyrrolidin-2-yl)ethylamino]hexyl 2-hexyldecanoate

6-[2-(1-methylpyrrolidin-2-yl)ethylamino]hexyl 2-hexyldecanoate (PubChem CID 170743393) has the molecular formula C29H58N2O2 and a molecular weight of 466.80 g/mol. Its IUPAC name is 6-[2-(1-methylpyrrolidin-2-yl)ethylamino]hexyl 2-hexyldecanoate.

Molecular Properties

Compound Name6-[2-(1-methylpyrrolidin-2-yl)ethylamino]hexyl 2-hexyldecanoate
PubChem CID170743393
Molecular FormulaC29H58N2O2
Molecular Weight466.80 g/mol
Exact Mass466.45
IUPAC Name6-[2-(1-methylpyrrolidin-2-yl)ethylamino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCNCCC1CCCN1C
InChIInChI=1S/C29H58N2O2/c1-4-6-8-10-11-15-20-27(19-14-9-7-5-2)29(32)33-26-17-13-12-16-23-30-24-22-28-21-18-25-31(28)3/h27-28,30H,4-26H2,1-3H3
InChIKeyCKWZPMJIMLXGQY-UHFFFAOYSA-N
XLogP7.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.80
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-methylpyrrolidin-2-yl)ethylamino]hexyl 2-hexyldecanoate?
The IUPAC name of 6-[2-(1-methylpyrrolidin-2-yl)ethylamino]hexyl 2-hexyldecanoate (CID 170743393) is 6-[2-(1-methylpyrrolidin-2-yl)ethylamino]hexyl 2-hexyldecanoate.
What is the SMILES notation for 6-[2-(1-methylpyrrolidin-2-yl)ethylamino]hexyl 2-hexyldecanoate?
The canonical SMILES for 6-[2-(1-methylpyrrolidin-2-yl)ethylamino]hexyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCNCCC1CCCN1C.
What is the InChIKey of 6-[2-(1-methylpyrrolidin-2-yl)ethylamino]hexyl 2-hexyldecanoate?
The InChIKey is CKWZPMJIMLXGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58N2O2/c1-4-6-8-10-11-15-20-27(19-14-9-7-5-2)29(32)33-26-17-13-12-16-23-30-24-22-28-21-18-25-31(28)3/h27-28,30H,4-26H2,1-3H3.
What are the key properties of 6-[2-(1-methylpyrrolidin-2-yl)ethylamino]hexyl 2-hexyldecanoate?
6-[2-(1-methylpyrrolidin-2-yl)ethylamino]hexyl 2-hexyldecanoate has a molecular weight of 466.80 g/mol, XLogP of 7.50, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-methylpyrrolidin-2-yl)ethylamino]hexyl 2-hexyldecanoate is sourced from PubChem (CID 170743393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).