N-[3-(dimethylamino)propyl]-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide

C32H62N2O2 — CID 21266137

IUPACN-[3-(dimethylamino)propyl]-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide
SMILESCCCCCCCCCCCCCCCCCCOCC1CC=CCC1C(=O)N(C)CCCN(C)C
InChIInChI=1S/C32H62N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-36-29-30-24-20-21-25-31(30)32(35)34(4)27-23-26-33(2)3/h20-21,30-31H,5-19,22-29H2,1-4H3
InChIKeyBPUGUWQSAARZDY-UHFFFAOYSA-N
MW506.86 g/mol
LogP8.26
Rot. Bonds24

About N-[3-(dimethylamino)propyl]-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide

N-[3-(dimethylamino)propyl]-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide (PubChem CID 21266137) has the molecular formula C32H62N2O2 and a molecular weight of 506.86 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide
PubChem CID21266137
Molecular FormulaC32H62N2O2
Molecular Weight506.86 g/mol
Exact Mass506.48
IUPAC NameN-[3-(dimethylamino)propyl]-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide
SMILESCCCCCCCCCCCCCCCCCCOCC1CC=CCC1C(=O)N(C)CCCN(C)C
InChIInChI=1S/C32H62N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-36-29-30-24-20-21-25-31(30)32(35)34(4)27-23-26-33(2)3/h20-21,30-31H,5-19,22-29H2,1-4H3
InChIKeyBPUGUWQSAARZDY-UHFFFAOYSA-N
XLogP8.26
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.86
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide (CID 21266137) is N-[3-(dimethylamino)propyl]-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide is CCCCCCCCCCCCCCCCCCOCC1CC=CCC1C(=O)N(C)CCCN(C)C.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is BPUGUWQSAARZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-36-29-30-24-20-21-25-31(30)32(35)34(4)27-23-26-33(2)3/h20-21,30-31H,5-19,22-29H2,1-4H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide?
N-[3-(dimethylamino)propyl]-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 506.86 g/mol, XLogP of 8.26, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 21266137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).