[4-(dimethylamino)-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate

C34H66N4O3 — CID 21266120

IUPAC[4-(dimethylamino)-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1CC(N(C)C)=CCC1COC(=O)NCCCN(C)C
InChIInChI=1S/C34H66N4O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-35-33(39)32-28-31(38(4)5)24-23-30(32)29-41-34(40)36-26-22-27-37(2)3/h24,30,32H,6-23,25-29H2,1-5H3,(H,35,39)(H,36,40)
InChIKeyRXTHKILUKIVQQA-UHFFFAOYSA-N
MW578.93 g/mol
LogP7.51
Rot. Bonds25

About [4-(dimethylamino)-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate

[4-(dimethylamino)-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate (PubChem CID 21266120) has the molecular formula C34H66N4O3 and a molecular weight of 578.93 g/mol. Its IUPAC name is [4-(dimethylamino)-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate.

Molecular Properties

Compound Name[4-(dimethylamino)-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate
PubChem CID21266120
Molecular FormulaC34H66N4O3
Molecular Weight578.93 g/mol
Exact Mass578.51
IUPAC Name[4-(dimethylamino)-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1CC(N(C)C)=CCC1COC(=O)NCCCN(C)C
InChIInChI=1S/C34H66N4O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-35-33(39)32-28-31(38(4)5)24-23-30(32)29-41-34(40)36-26-22-27-37(2)3/h24,30,32H,6-23,25-29H2,1-5H3,(H,35,39)(H,36,40)
InChIKeyRXTHKILUKIVQQA-UHFFFAOYSA-N
XLogP7.51
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.93
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [4-(dimethylamino)-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
The IUPAC name of [4-(dimethylamino)-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate (CID 21266120) is [4-(dimethylamino)-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate.
What is the SMILES notation for [4-(dimethylamino)-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
The canonical SMILES for [4-(dimethylamino)-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate is CCCCCCCCCCCCCCCCCCNC(=O)C1CC(N(C)C)=CCC1COC(=O)NCCCN(C)C.
What is the InChIKey of [4-(dimethylamino)-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
The InChIKey is RXTHKILUKIVQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66N4O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-35-33(39)32-28-31(38(4)5)24-23-30(32)29-41-34(40)36-26-22-27-37(2)3/h24,30,32H,6-23,25-29H2,1-5H3,(H,35,39)(H,36,40).
What are the key properties of [4-(dimethylamino)-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
[4-(dimethylamino)-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate has a molecular weight of 578.93 g/mol, XLogP of 7.51, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate is sourced from PubChem (CID 21266120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).