4-[benzyl-[4-[3-(didecylamino)propanoyloxy]butyl]amino]butyl 3-(didecylamino)propanoate

C61H115N3O4 — CID 177012810

IUPAC4-[benzyl-[4-[3-(didecylamino)propanoyloxy]butyl]amino]butyl 3-(didecylamino)propanoate
SMILESCCCCCCCCCCN(CCCCCCCCCC)CCC(=O)OCCCCN(CCCCOC(=O)CCN(CCCCCCCCCC)CCCCCCCCCC)Cc1ccccc1
InChIInChI=1S/C61H115N3O4/c1-5-9-13-17-21-25-29-36-48-62(49-37-30-26-22-18-14-10-6-2)54-46-60(65)67-56-42-40-52-64(58-59-44-34-33-35-45-59)53-41-43-57-68-61(66)47-55-63(50-38-31-27-23-19-15-11-7-3)51-39-32-28-24-20-16-12-8-4/h33-35,44-45H,5-32,36-43,46-58H2,1-4H3
InChIKeyXMEUCVCHBJBVGA-UHFFFAOYSA-N
MW954.61 g/mol
LogP17.08
Rot. Bonds54

About 4-[benzyl-[4-[3-(didecylamino)propanoyloxy]butyl]amino]butyl 3-(didecylamino)propanoate

4-[benzyl-[4-[3-(didecylamino)propanoyloxy]butyl]amino]butyl 3-(didecylamino)propanoate (PubChem CID 177012810) has the molecular formula C61H115N3O4 and a molecular weight of 954.61 g/mol. Its IUPAC name is 4-[benzyl-[4-[3-(didecylamino)propanoyloxy]butyl]amino]butyl 3-(didecylamino)propanoate.

Molecular Properties

Compound Name4-[benzyl-[4-[3-(didecylamino)propanoyloxy]butyl]amino]butyl 3-(didecylamino)propanoate
PubChem CID177012810
Molecular FormulaC61H115N3O4
Molecular Weight954.61 g/mol
Exact Mass953.89
IUPAC Name4-[benzyl-[4-[3-(didecylamino)propanoyloxy]butyl]amino]butyl 3-(didecylamino)propanoate
SMILESCCCCCCCCCCN(CCCCCCCCCC)CCC(=O)OCCCCN(CCCCOC(=O)CCN(CCCCCCCCCC)CCCCCCCCCC)Cc1ccccc1
InChIInChI=1S/C61H115N3O4/c1-5-9-13-17-21-25-29-36-48-62(49-37-30-26-22-18-14-10-6-2)54-46-60(65)67-56-42-40-52-64(58-59-44-34-33-35-45-59)53-41-43-57-68-61(66)47-55-63(50-38-31-27-23-19-15-11-7-3)51-39-32-28-24-20-16-12-8-4/h33-35,44-45H,5-32,36-43,46-58H2,1-4H3
InChIKeyXMEUCVCHBJBVGA-UHFFFAOYSA-N
XLogP17.08
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds54
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.61
LogP ≤ 517.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[benzyl-[4-[4-[benzyl(methyl)amino]butoxy]butyl]amino]propanoyloxy]hexyl butanoate
CID 20725912
6-[benzyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate
CID 168891946
5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid
CID 163227526
4-O-benzyl 1-O-octyl butanedioate
CID 528266
tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73389555
tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 73389645
dodecyl 2-[benzyl(methyl)amino]acetate
CID 101127570
N-benzyl-N-propylhexan-1-amine
CID 123983090
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
5-phenylpentyl octanoate
CID 102283660
4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate
CID 172526789
1-[benzyl(3,6-dioxododecyl)amino]dodecane-3,6-dione
CID 172835899

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[4-[3-(didecylamino)propanoyloxy]butyl]amino]butyl 3-(didecylamino)propanoate?
The IUPAC name of 4-[benzyl-[4-[3-(didecylamino)propanoyloxy]butyl]amino]butyl 3-(didecylamino)propanoate (CID 177012810) is 4-[benzyl-[4-[3-(didecylamino)propanoyloxy]butyl]amino]butyl 3-(didecylamino)propanoate.
What is the SMILES notation for 4-[benzyl-[4-[3-(didecylamino)propanoyloxy]butyl]amino]butyl 3-(didecylamino)propanoate?
The canonical SMILES for 4-[benzyl-[4-[3-(didecylamino)propanoyloxy]butyl]amino]butyl 3-(didecylamino)propanoate is CCCCCCCCCCN(CCCCCCCCCC)CCC(=O)OCCCCN(CCCCOC(=O)CCN(CCCCCCCCCC)CCCCCCCCCC)Cc1ccccc1.
What is the InChIKey of 4-[benzyl-[4-[3-(didecylamino)propanoyloxy]butyl]amino]butyl 3-(didecylamino)propanoate?
The InChIKey is XMEUCVCHBJBVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H115N3O4/c1-5-9-13-17-21-25-29-36-48-62(49-37-30-26-22-18-14-10-6-2)54-46-60(65)67-56-42-40-52-64(58-59-44-34-33-35-45-59)53-41-43-57-68-61(66)47-55-63(50-38-31-27-23-19-15-11-7-3)51-39-32-28-24-20-16-12-8-4/h33-35,44-45H,5-32,36-43,46-58H2,1-4H3.
What are the key properties of 4-[benzyl-[4-[3-(didecylamino)propanoyloxy]butyl]amino]butyl 3-(didecylamino)propanoate?
4-[benzyl-[4-[3-(didecylamino)propanoyloxy]butyl]amino]butyl 3-(didecylamino)propanoate has a molecular weight of 954.61 g/mol, XLogP of 17.08, 54 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-[4-[3-(didecylamino)propanoyloxy]butyl]amino]butyl 3-(didecylamino)propanoate is sourced from PubChem (CID 177012810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).