N-dodecyl-3-[3-[4-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-(dodecylamino)-3-oxopropyl]amino]propylamino]propanamide

C68H137N7O3 — CID 88529562

IUPACN-dodecyl-3-[3-[4-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-(dodecylamino)-3-oxopropyl]amino]propylamino]propanamide
SMILESC=C(CCN(CCCCN(CCCNCCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC)NCCCCCCCCCCCC
InChIInChI=1S/C68H137N7O3/c1-6-10-14-18-22-26-30-34-38-42-54-70-65(5)50-62-75(64-52-68(78)73-57-45-41-37-33-29-25-21-17-13-9-4)60-47-46-59-74(63-51-67(77)72-56-44-40-36-32-28-24-20-16-12-8-3)61-48-53-69-58-49-66(76)71-55-43-39-35-31-27-23-19-15-11-7-2/h69-70H,5-64H2,1-4H3,(H,71,76)(H,72,77)(H,73,78)
InChIKeyXZHAQIHJPHJQFP-UHFFFAOYSA-N
MW1100.89 g/mol
LogP17.05
Rot. Bonds66

About N-dodecyl-3-[3-[4-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-(dodecylamino)-3-oxopropyl]amino]propylamino]propanamide

N-dodecyl-3-[3-[4-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-(dodecylamino)-3-oxopropyl]amino]propylamino]propanamide (PubChem CID 88529562) has the molecular formula C68H137N7O3 and a molecular weight of 1100.89 g/mol. Its IUPAC name is N-dodecyl-3-[3-[4-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-(dodecylamino)-3-oxopropyl]amino]propylamino]propanamide.

Molecular Properties

Compound NameN-dodecyl-3-[3-[4-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-(dodecylamino)-3-oxopropyl]amino]propylamino]propanamide
PubChem CID88529562
Molecular FormulaC68H137N7O3
Molecular Weight1100.89 g/mol
Exact Mass1100.08
IUPAC NameN-dodecyl-3-[3-[4-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-(dodecylamino)-3-oxopropyl]amino]propylamino]propanamide
SMILESC=C(CCN(CCCCN(CCCNCCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC)NCCCCCCCCCCCC
InChIInChI=1S/C68H137N7O3/c1-6-10-14-18-22-26-30-34-38-42-54-70-65(5)50-62-75(64-52-68(78)73-57-45-41-37-33-29-25-21-17-13-9-4)60-47-46-59-74(63-51-67(77)72-56-44-40-36-32-28-24-20-16-12-8-3)61-48-53-69-58-49-66(76)71-55-43-39-35-31-27-23-19-15-11-7-2/h69-70H,5-64H2,1-4H3,(H,71,76)(H,72,77)(H,73,78)
InChIKeyXZHAQIHJPHJQFP-UHFFFAOYSA-N
XLogP17.05
TPSA117.84 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds66
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001100.89
LogP ≤ 517.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 N-dodecyl-3-[3-[4-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-(dodecylamino)-3-oxopropyl]amino]propylamino]propanamide?
The IUPAC name of N-dodecyl-3-[3-[4-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-(dodecylamino)-3-oxopropyl]amino]propylamino]propanamide (CID 88529562) is N-dodecyl-3-[3-[4-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-(dodecylamino)-3-oxopropyl]amino]propylamino]propanamide.
What is the SMILES notation for N-dodecyl-3-[3-[4-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-(dodecylamino)-3-oxopropyl]amino]propylamino]propanamide?
The canonical SMILES for N-dodecyl-3-[3-[4-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-(dodecylamino)-3-oxopropyl]amino]propylamino]propanamide is C=C(CCN(CCCCN(CCCNCCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC)NCCCCCCCCCCCC.
What is the InChIKey of N-dodecyl-3-[3-[4-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-(dodecylamino)-3-oxopropyl]amino]propylamino]propanamide?
The InChIKey is XZHAQIHJPHJQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H137N7O3/c1-6-10-14-18-22-26-30-34-38-42-54-70-65(5)50-62-75(64-52-68(78)73-57-45-41-37-33-29-25-21-17-13-9-4)60-47-46-59-74(63-51-67(77)72-56-44-40-36-32-28-24-20-16-12-8-3)61-48-53-69-58-49-66(76)71-55-43-39-35-31-27-23-19-15-11-7-2/h69-70H,5-64H2,1-4H3,(H,71,76)(H,72,77)(H,73,78).
What are the key properties of N-dodecyl-3-[3-[4-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-(dodecylamino)-3-oxopropyl]amino]propylamino]propanamide?
N-dodecyl-3-[3-[4-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-(dodecylamino)-3-oxopropyl]amino]propylamino]propanamide has a molecular weight of 1100.89 g/mol, XLogP of 17.05, 66 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-3-[3-[4-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-(dodecylamino)-3-oxopropyl]amino]propylamino]propanamide is sourced from PubChem (CID 88529562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).