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

C63H126N6O4 — CID 46240673

IUPAC3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide
SMILESCCCCCCCCCCCCNC(=O)CCN(CCCN(CCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC
InChIInChI=1S/C63H126N6O4/c1-5-9-13-17-21-25-29-33-37-41-50-64-60(70)46-56-68(57-47-61(71)65-51-42-38-34-30-26-22-18-14-10-6-2)54-45-55-69(58-48-62(72)66-52-43-39-35-31-27-23-19-15-11-7-3)59-49-63(73)67-53-44-40-36-32-28-24-20-16-12-8-4/h5-59H2,1-4H3,(H,64,70)(H,65,71)(H,66,72)(H,67,73)
InChIKeyNRYYPHAHIWRNKT-UHFFFAOYSA-N
MW1031.74 g/mol
LogP15.69
Rot. Bonds60

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

3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide (PubChem CID 46240673) has the molecular formula C63H126N6O4 and a molecular weight of 1031.74 g/mol. Its IUPAC name is 3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide.

Molecular Properties

Compound Name3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide
PubChem CID46240673
Molecular FormulaC63H126N6O4
Molecular Weight1031.74 g/mol
Exact Mass1030.98
IUPAC Name3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide
SMILESCCCCCCCCCCCCNC(=O)CCN(CCCN(CCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC
InChIInChI=1S/C63H126N6O4/c1-5-9-13-17-21-25-29-33-37-41-50-64-60(70)46-56-68(57-47-61(71)65-51-42-38-34-30-26-22-18-14-10-6-2)54-45-55-69(58-48-62(72)66-52-43-39-35-31-27-23-19-15-11-7-3)59-49-63(73)67-53-44-40-36-32-28-24-20-16-12-8-4/h5-59H2,1-4H3,(H,64,70)(H,65,71)(H,66,72)(H,67,73)
InChIKeyNRYYPHAHIWRNKT-UHFFFAOYSA-N
XLogP15.69
TPSA122.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds60
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.74
LogP ≤ 515.69
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-(dodecylamino)-3-oxopropyl]amino]propyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide?
The IUPAC name of 3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide (CID 46240673) is 3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide.
What is the SMILES notation for 3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide?
The canonical SMILES for 3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide is CCCCCCCCCCCCNC(=O)CCN(CCCN(CCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCC.
What is the InChIKey of 3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide?
The InChIKey is NRYYPHAHIWRNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H126N6O4/c1-5-9-13-17-21-25-29-33-37-41-50-64-60(70)46-56-68(57-47-61(71)65-51-42-38-34-30-26-22-18-14-10-6-2)54-45-55-69(58-48-62(72)66-52-43-39-35-31-27-23-19-15-11-7-3)59-49-63(73)67-53-44-40-36-32-28-24-20-16-12-8-4/h5-59H2,1-4H3,(H,64,70)(H,65,71)(H,66,72)(H,67,73).
What are the key properties of 3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide?
3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide has a molecular weight of 1031.74 g/mol, XLogP of 15.69, 60 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide is sourced from PubChem (CID 46240673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).