[3-amino-3-(2-aminoethyl)-5-(octadecylcarbamoyloxy)pentyl] N-octadecylcarbamate;dihydrochloride

C45H94Cl2N4O4 — CID 88519803

IUPAC[3-amino-3-(2-aminoethyl)-5-(octadecylcarbamoyloxy)pentyl] N-octadecylcarbamate;dihydrochloride
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCCC(N)(CCN)CCOC(=O)NCCCCCCCCCCCCCCCCCC.Cl.Cl
InChIInChI=1S/C45H92N4O4.2ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-48-43(50)52-41-36-45(47,35-38-46)37-42-53-44(51)49-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h3-42,46-47H2,1-2H3,(H,48,50)(H,49,51);2*1H
InChIKeyWBVFORRYRKLTFE-UHFFFAOYSA-N
MW826.18 g/mol
LogP13.63
Rot. Bonds42

About [3-amino-3-(2-aminoethyl)-5-(octadecylcarbamoyloxy)pentyl] N-octadecylcarbamate;dihydrochloride

[3-amino-3-(2-aminoethyl)-5-(octadecylcarbamoyloxy)pentyl] N-octadecylcarbamate;dihydrochloride (PubChem CID 88519803) has the molecular formula C45H94Cl2N4O4 and a molecular weight of 826.18 g/mol. Its IUPAC name is [3-amino-3-(2-aminoethyl)-5-(octadecylcarbamoyloxy)pentyl] N-octadecylcarbamate;dihydrochloride.

Molecular Properties

Compound Name[3-amino-3-(2-aminoethyl)-5-(octadecylcarbamoyloxy)pentyl] N-octadecylcarbamate;dihydrochloride
PubChem CID88519803
Molecular FormulaC45H94Cl2N4O4
Molecular Weight826.18 g/mol
Exact Mass824.67
IUPAC Name[3-amino-3-(2-aminoethyl)-5-(octadecylcarbamoyloxy)pentyl] N-octadecylcarbamate;dihydrochloride
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCCC(N)(CCN)CCOC(=O)NCCCCCCCCCCCCCCCCCC.Cl.Cl
InChIInChI=1S/C45H92N4O4.2ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-48-43(50)52-41-36-45(47,35-38-46)37-42-53-44(51)49-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h3-42,46-47H2,1-2H3,(H,48,50)(H,49,51);2*1H
InChIKeyWBVFORRYRKLTFE-UHFFFAOYSA-N
XLogP13.63
TPSA128.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.18
LogP ≤ 513.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-amino-3-(2-aminoethyl)-5-(ethylcarbamoyloxy)pentyl] N-ethylcarbamate;dihydrochloride
CID 88519806
undecyl N-octylcarbamate
CID 168918698
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
2-fluoroethyl N-hexylcarbamate
CID 87287131
azane;octyl N-octylcarbamate
CID 175531380
2-hydroxyethyl N-heptylcarbamate
CID 124705283
2-bromoethyl N-octadecylcarbamate
CID 59133738
octadecyl N-propylcarbamate
CID 175015942
ethane;2-(heptylamino)ethyl N-butylcarbamate
CID 144831677

Frequently Asked Questions

What is the IUPAC name of [3-amino-3-(2-aminoethyl)-5-(octadecylcarbamoyloxy)pentyl] N-octadecylcarbamate;dihydrochloride?
The IUPAC name of [3-amino-3-(2-aminoethyl)-5-(octadecylcarbamoyloxy)pentyl] N-octadecylcarbamate;dihydrochloride (CID 88519803) is [3-amino-3-(2-aminoethyl)-5-(octadecylcarbamoyloxy)pentyl] N-octadecylcarbamate;dihydrochloride.
What is the SMILES notation for [3-amino-3-(2-aminoethyl)-5-(octadecylcarbamoyloxy)pentyl] N-octadecylcarbamate;dihydrochloride?
The canonical SMILES for [3-amino-3-(2-aminoethyl)-5-(octadecylcarbamoyloxy)pentyl] N-octadecylcarbamate;dihydrochloride is CCCCCCCCCCCCCCCCCCNC(=O)OCCC(N)(CCN)CCOC(=O)NCCCCCCCCCCCCCCCCCC.Cl.Cl.
What is the InChIKey of [3-amino-3-(2-aminoethyl)-5-(octadecylcarbamoyloxy)pentyl] N-octadecylcarbamate;dihydrochloride?
The InChIKey is WBVFORRYRKLTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H92N4O4.2ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-48-43(50)52-41-36-45(47,35-38-46)37-42-53-44(51)49-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h3-42,46-47H2,1-2H3,(H,48,50)(H,49,51);2*1H.
What are the key properties of [3-amino-3-(2-aminoethyl)-5-(octadecylcarbamoyloxy)pentyl] N-octadecylcarbamate;dihydrochloride?
[3-amino-3-(2-aminoethyl)-5-(octadecylcarbamoyloxy)pentyl] N-octadecylcarbamate;dihydrochloride has a molecular weight of 826.18 g/mol, XLogP of 13.63, 42 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-3-(2-aminoethyl)-5-(octadecylcarbamoyloxy)pentyl] N-octadecylcarbamate;dihydrochloride is sourced from PubChem (CID 88519803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).