N-[3-[3-[bis[3-(dodecanoylamino)propyl]amino]propyl-[3-(tridec-1-en-2-ylamino)propyl]amino]propyl]dodecanamide

C64H128N6O3 — CID 89008387

IUPACN-[3-[3-[bis[3-(dodecanoylamino)propyl]amino]propyl-[3-(tridec-1-en-2-ylamino)propyl]amino]propyl]dodecanamide
SMILESC=C(CCCCCCCCCCC)NCCCN(CCCNC(=O)CCCCCCCCCCC)CCCN(CCCNC(=O)CCCCCCCCCCC)CCCNC(=O)CCCCCCCCCCC
InChIInChI=1S/C64H128N6O3/c1-6-10-14-18-22-26-30-34-38-47-61(5)65-51-42-55-69(56-43-52-66-62(71)48-39-35-31-27-23-19-15-11-7-2)59-46-60-70(57-44-53-67-63(72)49-40-36-32-28-24-20-16-12-8-3)58-45-54-68-64(73)50-41-37-33-29-25-21-17-13-9-4/h65H,5-60H2,1-4H3,(H,66,71)(H,67,72)(H,68,73)
InChIKeyUUZHDHGXQUIVJM-UHFFFAOYSA-N
MW1029.77 g/mol
LogP16.68
Rot. Bonds61

About N-[3-[3-[bis[3-(dodecanoylamino)propyl]amino]propyl-[3-(tridec-1-en-2-ylamino)propyl]amino]propyl]dodecanamide

N-[3-[3-[bis[3-(dodecanoylamino)propyl]amino]propyl-[3-(tridec-1-en-2-ylamino)propyl]amino]propyl]dodecanamide (PubChem CID 89008387) has the molecular formula C64H128N6O3 and a molecular weight of 1029.77 g/mol. Its IUPAC name is N-[3-[3-[bis[3-(dodecanoylamino)propyl]amino]propyl-[3-(tridec-1-en-2-ylamino)propyl]amino]propyl]dodecanamide.

Molecular Properties

Compound NameN-[3-[3-[bis[3-(dodecanoylamino)propyl]amino]propyl-[3-(tridec-1-en-2-ylamino)propyl]amino]propyl]dodecanamide
PubChem CID89008387
Molecular FormulaC64H128N6O3
Molecular Weight1029.77 g/mol
Exact Mass1029.00
IUPAC NameN-[3-[3-[bis[3-(dodecanoylamino)propyl]amino]propyl-[3-(tridec-1-en-2-ylamino)propyl]amino]propyl]dodecanamide
SMILESC=C(CCCCCCCCCCC)NCCCN(CCCNC(=O)CCCCCCCCCCC)CCCN(CCCNC(=O)CCCCCCCCCCC)CCCNC(=O)CCCCCCCCCCC
InChIInChI=1S/C64H128N6O3/c1-6-10-14-18-22-26-30-34-38-47-61(5)65-51-42-55-69(56-43-52-66-62(71)48-39-35-31-27-23-19-15-11-7-2)59-46-60-70(57-44-53-67-63(72)49-40-36-32-28-24-20-16-12-8-3)58-45-54-68-64(73)50-41-37-33-29-25-21-17-13-9-4/h65H,5-60H2,1-4H3,(H,66,71)(H,67,72)(H,68,73)
InChIKeyUUZHDHGXQUIVJM-UHFFFAOYSA-N
XLogP16.68
TPSA105.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds61
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.77
LogP ≤ 516.68
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 N-[3-[3-[bis[3-(dodecanoylamino)propyl]amino]propyl-[3-(tridec-1-en-2-ylamino)propyl]amino]propyl]dodecanamide?
The IUPAC name of N-[3-[3-[bis[3-(dodecanoylamino)propyl]amino]propyl-[3-(tridec-1-en-2-ylamino)propyl]amino]propyl]dodecanamide (CID 89008387) is N-[3-[3-[bis[3-(dodecanoylamino)propyl]amino]propyl-[3-(tridec-1-en-2-ylamino)propyl]amino]propyl]dodecanamide.
What is the SMILES notation for N-[3-[3-[bis[3-(dodecanoylamino)propyl]amino]propyl-[3-(tridec-1-en-2-ylamino)propyl]amino]propyl]dodecanamide?
The canonical SMILES for N-[3-[3-[bis[3-(dodecanoylamino)propyl]amino]propyl-[3-(tridec-1-en-2-ylamino)propyl]amino]propyl]dodecanamide is C=C(CCCCCCCCCCC)NCCCN(CCCNC(=O)CCCCCCCCCCC)CCCN(CCCNC(=O)CCCCCCCCCCC)CCCNC(=O)CCCCCCCCCCC.
What is the InChIKey of N-[3-[3-[bis[3-(dodecanoylamino)propyl]amino]propyl-[3-(tridec-1-en-2-ylamino)propyl]amino]propyl]dodecanamide?
The InChIKey is UUZHDHGXQUIVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H128N6O3/c1-6-10-14-18-22-26-30-34-38-47-61(5)65-51-42-55-69(56-43-52-66-62(71)48-39-35-31-27-23-19-15-11-7-2)59-46-60-70(57-44-53-67-63(72)49-40-36-32-28-24-20-16-12-8-3)58-45-54-68-64(73)50-41-37-33-29-25-21-17-13-9-4/h65H,5-60H2,1-4H3,(H,66,71)(H,67,72)(H,68,73).
What are the key properties of N-[3-[3-[bis[3-(dodecanoylamino)propyl]amino]propyl-[3-(tridec-1-en-2-ylamino)propyl]amino]propyl]dodecanamide?
N-[3-[3-[bis[3-(dodecanoylamino)propyl]amino]propyl-[3-(tridec-1-en-2-ylamino)propyl]amino]propyl]dodecanamide has a molecular weight of 1029.77 g/mol, XLogP of 16.68, 61 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[bis[3-(dodecanoylamino)propyl]amino]propyl-[3-(tridec-1-en-2-ylamino)propyl]amino]propyl]dodecanamide is sourced from PubChem (CID 89008387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).