3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-methylamino]-N-dodecylpropanamide

C49H99N5O3 — CID 46240562

IUPAC3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-methylamino]-N-dodecylpropanamide
SMILESCCCCCCCCCCCCNC(=O)CCN(C)CCCN(CCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC
InChIInChI=1S/C49H99N5O3/c1-5-8-11-14-17-20-23-26-29-32-39-50-47(55)36-44-53(4)42-35-43-54(45-37-48(56)51-40-33-30-27-24-21-18-15-12-9-6-2)46-38-49(57)52-41-34-31-28-25-22-19-16-13-10-7-3/h5-46H2,1-4H3,(H,50,55)(H,51,56)(H,52,57)
InChIKeyIJYIILCGYCDBOW-UHFFFAOYSA-N
MW806.36 g/mol
LogP11.89
Rot. Bonds46

About 3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-methylamino]-N-dodecylpropanamide

3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-methylamino]-N-dodecylpropanamide (PubChem CID 46240562) has the molecular formula C49H99N5O3 and a molecular weight of 806.36 g/mol. Its IUPAC name is 3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-methylamino]-N-dodecylpropanamide.

Molecular Properties

Compound Name3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-methylamino]-N-dodecylpropanamide
PubChem CID46240562
Molecular FormulaC49H99N5O3
Molecular Weight806.36 g/mol
Exact Mass805.77
IUPAC Name3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-methylamino]-N-dodecylpropanamide
SMILESCCCCCCCCCCCCNC(=O)CCN(C)CCCN(CCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC
InChIInChI=1S/C49H99N5O3/c1-5-8-11-14-17-20-23-26-29-32-39-50-47(55)36-44-53(4)42-35-43-54(45-37-48(56)51-40-33-30-27-24-21-18-15-12-9-6-2)46-38-49(57)52-41-34-31-28-25-22-19-16-13-10-7-3/h5-46H2,1-4H3,(H,50,55)(H,51,56)(H,52,57)
InChIKeyIJYIILCGYCDBOW-UHFFFAOYSA-N
XLogP11.89
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds46
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.36
LogP ≤ 511.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-methylamino]-N-dodecylpropanamide?
The IUPAC name of 3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-methylamino]-N-dodecylpropanamide (CID 46240562) is 3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-methylamino]-N-dodecylpropanamide.
What is the SMILES notation for 3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-methylamino]-N-dodecylpropanamide?
The canonical SMILES for 3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-methylamino]-N-dodecylpropanamide is CCCCCCCCCCCCNC(=O)CCN(C)CCCN(CCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC.
What is the InChIKey of 3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-methylamino]-N-dodecylpropanamide?
The InChIKey is IJYIILCGYCDBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H99N5O3/c1-5-8-11-14-17-20-23-26-29-32-39-50-47(55)36-44-53(4)42-35-43-54(45-37-48(56)51-40-33-30-27-24-21-18-15-12-9-6-2)46-38-49(57)52-41-34-31-28-25-22-19-16-13-10-7-3/h5-46H2,1-4H3,(H,50,55)(H,51,56)(H,52,57).
What are the key properties of 3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-methylamino]-N-dodecylpropanamide?
3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-methylamino]-N-dodecylpropanamide has a molecular weight of 806.36 g/mol, XLogP of 11.89, 46 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-methylamino]-N-dodecylpropanamide is sourced from PubChem (CID 46240562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).