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

C33H63N3O3 — CID 21266174

IUPAC[3-methyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1CC=C(C)CC1COC(=O)NCCCN(C)C
InChIInChI=1S/C33H63N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-34-32(37)31-23-22-29(2)27-30(31)28-39-33(38)35-25-21-26-36(3)4/h22,30-31H,5-21,23-28H2,1-4H3,(H,34,37)(H,35,38)
InChIKeyKJPRUQPJZAGFNQ-UHFFFAOYSA-N
MW549.89 g/mol
LogP8.01
Rot. Bonds24

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

[3-methyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate (PubChem CID 21266174) has the molecular formula C33H63N3O3 and a molecular weight of 549.89 g/mol. Its IUPAC name is [3-methyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate.

Molecular Properties

Compound Name[3-methyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate
PubChem CID21266174
Molecular FormulaC33H63N3O3
Molecular Weight549.89 g/mol
Exact Mass549.49
IUPAC Name[3-methyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1CC=C(C)CC1COC(=O)NCCCN(C)C
InChIInChI=1S/C33H63N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-34-32(37)31-23-22-29(2)27-30(31)28-39-33(38)35-25-21-26-36(3)4/h22,30-31H,5-21,23-28H2,1-4H3,(H,34,37)(H,35,38)
InChIKeyKJPRUQPJZAGFNQ-UHFFFAOYSA-N
XLogP8.01
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.89
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [3-methyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
The IUPAC name of [3-methyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate (CID 21266174) is [3-methyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate.
What is the SMILES notation for [3-methyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
The canonical SMILES for [3-methyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate is CCCCCCCCCCCCCCCCCCNC(=O)C1CC=C(C)CC1COC(=O)NCCCN(C)C.
What is the InChIKey of [3-methyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
The InChIKey is KJPRUQPJZAGFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H63N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-34-32(37)31-23-22-29(2)27-30(31)28-39-33(38)35-25-21-26-36(3)4/h22,30-31H,5-21,23-28H2,1-4H3,(H,34,37)(H,35,38).
What are the key properties of [3-methyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
[3-methyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate has a molecular weight of 549.89 g/mol, XLogP of 8.01, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate is sourced from PubChem (CID 21266174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).