2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethyl N-[6-[2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethoxycarbonylamino]hexyl]carbamate

C62H124N6O8 — CID 6455621

IUPAC2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethyl N-[6-[2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethoxycarbonylamino]hexyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCCN(CCCC)CCOC(=O)NCCCCCCNC(=O)OCCN(CCCC)CCOC(=O)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C62H124N6O8/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-41-45-63-59(69)73-55-51-67(49-11-7-3)53-57-75-61(71)65-47-43-39-40-44-48-66-62(72)76-58-54-68(50-12-8-4)52-56-74-60(70)64-46-42-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h5-58H2,1-4H3,(H,63,69)(H,64,70)(H,65,71)(H,66,72)
InChIKeyCSPDPHYLCMCSOC-UHFFFAOYSA-N
MW1081.71 g/mol
LogP16.18
Rot. Bonds59

About 2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethyl N-[6-[2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethoxycarbonylamino]hexyl]carbamate

2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethyl N-[6-[2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethoxycarbonylamino]hexyl]carbamate (PubChem CID 6455621) has the molecular formula C62H124N6O8 and a molecular weight of 1081.71 g/mol. Its IUPAC name is 2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethyl N-[6-[2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethoxycarbonylamino]hexyl]carbamate.

Molecular Properties

Compound Name2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethyl N-[6-[2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethoxycarbonylamino]hexyl]carbamate
PubChem CID6455621
Molecular FormulaC62H124N6O8
Molecular Weight1081.71 g/mol
Exact Mass1080.95
IUPAC Name2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethyl N-[6-[2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethoxycarbonylamino]hexyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCCN(CCCC)CCOC(=O)NCCCCCCNC(=O)OCCN(CCCC)CCOC(=O)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C62H124N6O8/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-41-45-63-59(69)73-55-51-67(49-11-7-3)53-57-75-61(71)65-47-43-39-40-44-48-66-62(72)76-58-54-68(50-12-8-4)52-56-74-60(70)64-46-42-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h5-58H2,1-4H3,(H,63,69)(H,64,70)(H,65,71)(H,66,72)
InChIKeyCSPDPHYLCMCSOC-UHFFFAOYSA-N
XLogP16.18
TPSA159.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds59
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001081.71
LogP ≤ 516.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethyl N-[6-[2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethoxycarbonylamino]hexyl]carbamate?
The IUPAC name of 2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethyl N-[6-[2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethoxycarbonylamino]hexyl]carbamate (CID 6455621) is 2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethyl N-[6-[2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethoxycarbonylamino]hexyl]carbamate.
What is the SMILES notation for 2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethyl N-[6-[2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethoxycarbonylamino]hexyl]carbamate?
The canonical SMILES for 2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethyl N-[6-[2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethoxycarbonylamino]hexyl]carbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCCN(CCCC)CCOC(=O)NCCCCCCNC(=O)OCCN(CCCC)CCOC(=O)NCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethyl N-[6-[2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethoxycarbonylamino]hexyl]carbamate?
The InChIKey is CSPDPHYLCMCSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H124N6O8/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-41-45-63-59(69)73-55-51-67(49-11-7-3)53-57-75-61(71)65-47-43-39-40-44-48-66-62(72)76-58-54-68(50-12-8-4)52-56-74-60(70)64-46-42-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h5-58H2,1-4H3,(H,63,69)(H,64,70)(H,65,71)(H,66,72).
What are the key properties of 2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethyl N-[6-[2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethoxycarbonylamino]hexyl]carbamate?
2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethyl N-[6-[2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethoxycarbonylamino]hexyl]carbamate has a molecular weight of 1081.71 g/mol, XLogP of 16.18, 59 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethyl N-[6-[2-[butyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethoxycarbonylamino]hexyl]carbamate is sourced from PubChem (CID 6455621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).