[5-[3-aminopropyl-[4-[3-aminopropyl-[5-(2-hexyldecanoyloxy)-2-hydroxypentyl]amino]butyl]amino]-4-hydroxypentyl] 2-hexyldecanoate

C52H106N4O6 — CID 172572378

IUPAC[5-[3-aminopropyl-[4-[3-aminopropyl-[5-(2-hexyldecanoyloxy)-2-hydroxypentyl]amino]butyl]amino]-4-hydroxypentyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCC(O)CN(CCCN)CCCCN(CCCN)CC(O)CCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C52H106N4O6/c1-5-9-13-17-19-23-33-47(31-21-15-11-7-3)51(59)61-43-27-35-49(57)45-55(41-29-37-53)39-25-26-40-56(42-30-38-54)46-50(58)36-28-44-62-52(60)48(32-22-16-12-8-4)34-24-20-18-14-10-6-2/h47-50,57-58H,5-46,53-54H2,1-4H3
InChIKeyOLWLCKYYLIFRBP-UHFFFAOYSA-N
MW883.44 g/mol
LogP11.11
Rot. Bonds49

About [5-[3-aminopropyl-[4-[3-aminopropyl-[5-(2-hexyldecanoyloxy)-2-hydroxypentyl]amino]butyl]amino]-4-hydroxypentyl] 2-hexyldecanoate

[5-[3-aminopropyl-[4-[3-aminopropyl-[5-(2-hexyldecanoyloxy)-2-hydroxypentyl]amino]butyl]amino]-4-hydroxypentyl] 2-hexyldecanoate (PubChem CID 172572378) has the molecular formula C52H106N4O6 and a molecular weight of 883.44 g/mol. Its IUPAC name is [5-[3-aminopropyl-[4-[3-aminopropyl-[5-(2-hexyldecanoyloxy)-2-hydroxypentyl]amino]butyl]amino]-4-hydroxypentyl] 2-hexyldecanoate.

Molecular Properties

Compound Name[5-[3-aminopropyl-[4-[3-aminopropyl-[5-(2-hexyldecanoyloxy)-2-hydroxypentyl]amino]butyl]amino]-4-hydroxypentyl] 2-hexyldecanoate
PubChem CID172572378
Molecular FormulaC52H106N4O6
Molecular Weight883.44 g/mol
Exact Mass882.81
IUPAC Name[5-[3-aminopropyl-[4-[3-aminopropyl-[5-(2-hexyldecanoyloxy)-2-hydroxypentyl]amino]butyl]amino]-4-hydroxypentyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCC(O)CN(CCCN)CCCCN(CCCN)CC(O)CCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C52H106N4O6/c1-5-9-13-17-19-23-33-47(31-21-15-11-7-3)51(59)61-43-27-35-49(57)45-55(41-29-37-53)39-25-26-40-56(42-30-38-54)46-50(58)36-28-44-62-52(60)48(32-22-16-12-8-4)34-24-20-18-14-10-6-2/h47-50,57-58H,5-46,53-54H2,1-4H3
InChIKeyOLWLCKYYLIFRBP-UHFFFAOYSA-N
XLogP11.11
TPSA151.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds49
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.44
LogP ≤ 511.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[3-aminopropyl-[13-[3-aminopropyl(2-hydroxytetradecyl)amino]tridecyl]amino]tetradecan-2-ol
CID 59095622
1-[3-aminopropyl-[12-[3-aminopropyl(2-hydroxyhexadecyl)amino]dodecyl]amino]hexadecan-2-ol
CID 71359787
6-[4-aminobutyl(ethyl)amino]hexyl 2-hexyldecanoate
CID 163299451
6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-methylamino]hexyl 2-hexyldecanoate
CID 168821403
6-aminohexyl 2-hexyloctanoate
CID 176644793
4-aminobutyl 2-hexyldecanoate
CID 171487520
[6-[2-(diethylamino)ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-5-hydroxyhexyl] 2-hexyldecanoate
CID 171074007
6-[2-hydroxytetradecyl(3-imidazol-1-ylpropyl)amino]hexyl 2-hexyldecanoate
CID 176870450
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
CID 168955496
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856

Frequently Asked Questions

What is the IUPAC name of [5-[3-aminopropyl-[4-[3-aminopropyl-[5-(2-hexyldecanoyloxy)-2-hydroxypentyl]amino]butyl]amino]-4-hydroxypentyl] 2-hexyldecanoate?
The IUPAC name of [5-[3-aminopropyl-[4-[3-aminopropyl-[5-(2-hexyldecanoyloxy)-2-hydroxypentyl]amino]butyl]amino]-4-hydroxypentyl] 2-hexyldecanoate (CID 172572378) is [5-[3-aminopropyl-[4-[3-aminopropyl-[5-(2-hexyldecanoyloxy)-2-hydroxypentyl]amino]butyl]amino]-4-hydroxypentyl] 2-hexyldecanoate.
What is the SMILES notation for [5-[3-aminopropyl-[4-[3-aminopropyl-[5-(2-hexyldecanoyloxy)-2-hydroxypentyl]amino]butyl]amino]-4-hydroxypentyl] 2-hexyldecanoate?
The canonical SMILES for [5-[3-aminopropyl-[4-[3-aminopropyl-[5-(2-hexyldecanoyloxy)-2-hydroxypentyl]amino]butyl]amino]-4-hydroxypentyl] 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCC(O)CN(CCCN)CCCCN(CCCN)CC(O)CCCOC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of [5-[3-aminopropyl-[4-[3-aminopropyl-[5-(2-hexyldecanoyloxy)-2-hydroxypentyl]amino]butyl]amino]-4-hydroxypentyl] 2-hexyldecanoate?
The InChIKey is OLWLCKYYLIFRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H106N4O6/c1-5-9-13-17-19-23-33-47(31-21-15-11-7-3)51(59)61-43-27-35-49(57)45-55(41-29-37-53)39-25-26-40-56(42-30-38-54)46-50(58)36-28-44-62-52(60)48(32-22-16-12-8-4)34-24-20-18-14-10-6-2/h47-50,57-58H,5-46,53-54H2,1-4H3.
What are the key properties of [5-[3-aminopropyl-[4-[3-aminopropyl-[5-(2-hexyldecanoyloxy)-2-hydroxypentyl]amino]butyl]amino]-4-hydroxypentyl] 2-hexyldecanoate?
[5-[3-aminopropyl-[4-[3-aminopropyl-[5-(2-hexyldecanoyloxy)-2-hydroxypentyl]amino]butyl]amino]-4-hydroxypentyl] 2-hexyldecanoate has a molecular weight of 883.44 g/mol, XLogP of 11.11, 49 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-aminopropyl-[4-[3-aminopropyl-[5-(2-hexyldecanoyloxy)-2-hydroxypentyl]amino]butyl]amino]-4-hydroxypentyl] 2-hexyldecanoate is sourced from PubChem (CID 172572378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).