3-[3-[bis[3-(hexadecylamino)-3-oxopropyl]amino]propyl-[3-(hexadecylamino)-3-oxopropyl]amino]-N-hexadecylpropanamide

C79H158N6O4 — CID 58105601

IUPAC3-[3-[bis[3-(hexadecylamino)-3-oxopropyl]amino]propyl-[3-(hexadecylamino)-3-oxopropyl]amino]-N-hexadecylpropanamide
SMILESCCCCCCCCCCCCCCCCNC(=O)CCN(CCCN(CCC(=O)NCCCCCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCCCCCC
InChIInChI=1S/C79H158N6O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-66-80-76(86)62-72-84(73-63-77(87)81-67-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)70-61-71-85(74-64-78(88)82-68-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)75-65-79(89)83-69-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-75H2,1-4H3,(H,80,86)(H,81,87)(H,82,88)(H,83,89)
InChIKeyIXJDTTKDUWFXIG-UHFFFAOYSA-N
MW1256.17 g/mol
LogP21.93
Rot. Bonds76

About 3-[3-[bis[3-(hexadecylamino)-3-oxopropyl]amino]propyl-[3-(hexadecylamino)-3-oxopropyl]amino]-N-hexadecylpropanamide

3-[3-[bis[3-(hexadecylamino)-3-oxopropyl]amino]propyl-[3-(hexadecylamino)-3-oxopropyl]amino]-N-hexadecylpropanamide (PubChem CID 58105601) has the molecular formula C79H158N6O4 and a molecular weight of 1256.17 g/mol. Its IUPAC name is 3-[3-[bis[3-(hexadecylamino)-3-oxopropyl]amino]propyl-[3-(hexadecylamino)-3-oxopropyl]amino]-N-hexadecylpropanamide.

Molecular Properties

Compound Name3-[3-[bis[3-(hexadecylamino)-3-oxopropyl]amino]propyl-[3-(hexadecylamino)-3-oxopropyl]amino]-N-hexadecylpropanamide
PubChem CID58105601
Molecular FormulaC79H158N6O4
Molecular Weight1256.17 g/mol
Exact Mass1255.23
IUPAC Name3-[3-[bis[3-(hexadecylamino)-3-oxopropyl]amino]propyl-[3-(hexadecylamino)-3-oxopropyl]amino]-N-hexadecylpropanamide
SMILESCCCCCCCCCCCCCCCCNC(=O)CCN(CCCN(CCC(=O)NCCCCCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCCCCCC
InChIInChI=1S/C79H158N6O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-66-80-76(86)62-72-84(73-63-77(87)81-67-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)70-61-71-85(74-64-78(88)82-68-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)75-65-79(89)83-69-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-75H2,1-4H3,(H,80,86)(H,81,87)(H,82,88)(H,83,89)
InChIKeyIXJDTTKDUWFXIG-UHFFFAOYSA-N
XLogP21.93
TPSA122.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds76
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001256.17
LogP ≤ 521.93
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-[bis[3-(hexadecylamino)-3-oxopropyl]amino]propyl-[3-(hexadecylamino)-3-oxopropyl]amino]-N-hexadecylpropanamide?
The IUPAC name of 3-[3-[bis[3-(hexadecylamino)-3-oxopropyl]amino]propyl-[3-(hexadecylamino)-3-oxopropyl]amino]-N-hexadecylpropanamide (CID 58105601) is 3-[3-[bis[3-(hexadecylamino)-3-oxopropyl]amino]propyl-[3-(hexadecylamino)-3-oxopropyl]amino]-N-hexadecylpropanamide.
What is the SMILES notation for 3-[3-[bis[3-(hexadecylamino)-3-oxopropyl]amino]propyl-[3-(hexadecylamino)-3-oxopropyl]amino]-N-hexadecylpropanamide?
The canonical SMILES for 3-[3-[bis[3-(hexadecylamino)-3-oxopropyl]amino]propyl-[3-(hexadecylamino)-3-oxopropyl]amino]-N-hexadecylpropanamide is CCCCCCCCCCCCCCCCNC(=O)CCN(CCCN(CCC(=O)NCCCCCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-[3-[bis[3-(hexadecylamino)-3-oxopropyl]amino]propyl-[3-(hexadecylamino)-3-oxopropyl]amino]-N-hexadecylpropanamide?
The InChIKey is IXJDTTKDUWFXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H158N6O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-66-80-76(86)62-72-84(73-63-77(87)81-67-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)70-61-71-85(74-64-78(88)82-68-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)75-65-79(89)83-69-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-75H2,1-4H3,(H,80,86)(H,81,87)(H,82,88)(H,83,89).
What are the key properties of 3-[3-[bis[3-(hexadecylamino)-3-oxopropyl]amino]propyl-[3-(hexadecylamino)-3-oxopropyl]amino]-N-hexadecylpropanamide?
3-[3-[bis[3-(hexadecylamino)-3-oxopropyl]amino]propyl-[3-(hexadecylamino)-3-oxopropyl]amino]-N-hexadecylpropanamide has a molecular weight of 1256.17 g/mol, XLogP of 21.93, 76 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[bis[3-(hexadecylamino)-3-oxopropyl]amino]propyl-[3-(hexadecylamino)-3-oxopropyl]amino]-N-hexadecylpropanamide is sourced from PubChem (CID 58105601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).