3-[4-[bis[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]propyl]amino]-N-dodecylpropanamide

C83H166N8O4 — CID 138548462

IUPAC3-[4-[bis[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]propyl]amino]-N-dodecylpropanamide
SMILESC=C(CCN(CCCN(CCCCN(CCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC)NCCCCCCCCCCCC
InChIInChI=1S/C83H166N8O4/c1-7-12-17-22-27-32-37-42-47-52-65-84-79(6)60-74-91(78-64-83(95)88-69-56-51-46-41-36-31-26-21-16-11-5)73-59-72-89(75-61-80(92)85-66-53-48-43-38-33-28-23-18-13-8-2)70-57-58-71-90(76-62-81(93)86-67-54-49-44-39-34-29-24-19-14-9-3)77-63-82(94)87-68-55-50-45-40-35-30-25-20-15-10-4/h84H,6-78H2,1-5H3,(H,85,92)(H,86,93)(H,87,94)(H,88,95)
InChIKeyYGLPFLNDHGOPGE-UHFFFAOYSA-N
MW1340.29 g/mol
LogP21.19
Rot. Bonds80

About 3-[4-[bis[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]propyl]amino]-N-dodecylpropanamide

3-[4-[bis[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]propyl]amino]-N-dodecylpropanamide (PubChem CID 138548462) has the molecular formula C83H166N8O4 and a molecular weight of 1340.29 g/mol. Its IUPAC name is 3-[4-[bis[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]propyl]amino]-N-dodecylpropanamide.

Molecular Properties

Compound Name3-[4-[bis[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]propyl]amino]-N-dodecylpropanamide
PubChem CID138548462
Molecular FormulaC83H166N8O4
Molecular Weight1340.29 g/mol
Exact Mass1339.30
IUPAC Name3-[4-[bis[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]propyl]amino]-N-dodecylpropanamide
SMILESC=C(CCN(CCCN(CCCCN(CCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC)NCCCCCCCCCCCC
InChIInChI=1S/C83H166N8O4/c1-7-12-17-22-27-32-37-42-47-52-65-84-79(6)60-74-91(78-64-83(95)88-69-56-51-46-41-36-31-26-21-16-11-5)73-59-72-89(75-61-80(92)85-66-53-48-43-38-33-28-23-18-13-8-2)70-57-58-71-90(76-62-81(93)86-67-54-49-44-39-34-29-24-19-14-9-3)77-63-82(94)87-68-55-50-45-40-35-30-25-20-15-10-4/h84H,6-78H2,1-5H3,(H,85,92)(H,86,93)(H,87,94)(H,88,95)
InChIKeyYGLPFLNDHGOPGE-UHFFFAOYSA-N
XLogP21.19
TPSA138.15 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds80
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001340.29
LogP ≤ 521.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[4-[bis[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]propyl]amino]-N-dodecylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]propyl]amino]-N-dodecylpropanamide?
The IUPAC name of 3-[4-[bis[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]propyl]amino]-N-dodecylpropanamide (CID 138548462) is 3-[4-[bis[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]propyl]amino]-N-dodecylpropanamide.
What is the SMILES notation for 3-[4-[bis[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]propyl]amino]-N-dodecylpropanamide?
The canonical SMILES for 3-[4-[bis[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]propyl]amino]-N-dodecylpropanamide is C=C(CCN(CCCN(CCCCN(CCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC)NCCCCCCCCCCCC.
What is the InChIKey of 3-[4-[bis[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]propyl]amino]-N-dodecylpropanamide?
The InChIKey is YGLPFLNDHGOPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H166N8O4/c1-7-12-17-22-27-32-37-42-47-52-65-84-79(6)60-74-91(78-64-83(95)88-69-56-51-46-41-36-31-26-21-16-11-5)73-59-72-89(75-61-80(92)85-66-53-48-43-38-33-28-23-18-13-8-2)70-57-58-71-90(76-62-81(93)86-67-54-49-44-39-34-29-24-19-14-9-3)77-63-82(94)87-68-55-50-45-40-35-30-25-20-15-10-4/h84H,6-78H2,1-5H3,(H,85,92)(H,86,93)(H,87,94)(H,88,95).
What are the key properties of 3-[4-[bis[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]propyl]amino]-N-dodecylpropanamide?
3-[4-[bis[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]propyl]amino]-N-dodecylpropanamide has a molecular weight of 1340.29 g/mol, XLogP of 21.19, 80 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]propyl]amino]-N-dodecylpropanamide is sourced from PubChem (CID 138548462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).