[6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate

C34H65N3O5 — CID 21266161

IUPAC[6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1CC=CCC1COC(=O)NCCCN(CCO)CCO
InChIInChI=1S/C34H65N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-35-33(40)32-22-18-17-21-31(32)30-42-34(41)36-24-20-25-37(26-28-38)27-29-39/h17-18,31-32,38-39H,2-16,19-30H2,1H3,(H,35,40)(H,36,41)
InChIKeyYISBMAVQCINGOA-UHFFFAOYSA-N
MW595.91 g/mol
LogP6.35
Rot. Bonds28

About [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate

[6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate (PubChem CID 21266161) has the molecular formula C34H65N3O5 and a molecular weight of 595.91 g/mol. Its IUPAC name is [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate.

Molecular Properties

Compound Name[6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate
PubChem CID21266161
Molecular FormulaC34H65N3O5
Molecular Weight595.91 g/mol
Exact Mass595.49
IUPAC Name[6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1CC=CCC1COC(=O)NCCCN(CCO)CCO
InChIInChI=1S/C34H65N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-35-33(40)32-22-18-17-21-31(32)30-42-34(41)36-24-20-25-37(26-28-38)27-29-39/h17-18,31-32,38-39H,2-16,19-30H2,1H3,(H,35,40)(H,36,41)
InChIKeyYISBMAVQCINGOA-UHFFFAOYSA-N
XLogP6.35
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.91
LogP ≤ 56.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate?
The IUPAC name of [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate (CID 21266161) is [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate.
What is the SMILES notation for [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate?
The canonical SMILES for [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate is CCCCCCCCCCCCCCCCCCNC(=O)C1CC=CCC1COC(=O)NCCCN(CCO)CCO.
What is the InChIKey of [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate?
The InChIKey is YISBMAVQCINGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H65N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-35-33(40)32-22-18-17-21-31(32)30-42-34(41)36-24-20-25-37(26-28-38)27-29-39/h17-18,31-32,38-39H,2-16,19-30H2,1H3,(H,35,40)(H,36,41).
What are the key properties of [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate?
[6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate has a molecular weight of 595.91 g/mol, XLogP of 6.35, 28 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate is sourced from PubChem (CID 21266161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).