N-dodecyl-3-[3-[[3-(dodecylamino)-3-oxopropyl]-methylamino]propylamino]propanamide

C34H70N4O2 — CID 46240563

IUPACN-dodecyl-3-[3-[[3-(dodecylamino)-3-oxopropyl]-methylamino]propylamino]propanamide
SMILESCCCCCCCCCCCCNC(=O)CCNCCCN(C)CCC(=O)NCCCCCCCCCCCC
InChIInChI=1S/C34H70N4O2/c1-4-6-8-10-12-14-16-18-20-22-28-36-33(39)25-30-35-27-24-31-38(3)32-26-34(40)37-29-23-21-19-17-15-13-11-9-7-5-2/h35H,4-32H2,1-3H3,(H,36,39)(H,37,40)
InChIKeyCBNKHXCBHLSJBE-UHFFFAOYSA-N
MW566.96 g/mol
LogP7.75
Rot. Bonds32

About N-dodecyl-3-[3-[[3-(dodecylamino)-3-oxopropyl]-methylamino]propylamino]propanamide

N-dodecyl-3-[3-[[3-(dodecylamino)-3-oxopropyl]-methylamino]propylamino]propanamide (PubChem CID 46240563) has the molecular formula C34H70N4O2 and a molecular weight of 566.96 g/mol. Its IUPAC name is N-dodecyl-3-[3-[[3-(dodecylamino)-3-oxopropyl]-methylamino]propylamino]propanamide.

Molecular Properties

Compound NameN-dodecyl-3-[3-[[3-(dodecylamino)-3-oxopropyl]-methylamino]propylamino]propanamide
PubChem CID46240563
Molecular FormulaC34H70N4O2
Molecular Weight566.96 g/mol
Exact Mass566.55
IUPAC NameN-dodecyl-3-[3-[[3-(dodecylamino)-3-oxopropyl]-methylamino]propylamino]propanamide
SMILESCCCCCCCCCCCCNC(=O)CCNCCCN(C)CCC(=O)NCCCCCCCCCCCC
InChIInChI=1S/C34H70N4O2/c1-4-6-8-10-12-14-16-18-20-22-28-36-33(39)25-30-35-27-24-31-38(3)32-26-34(40)37-29-23-21-19-17-15-13-11-9-7-5-2/h35H,4-32H2,1-3H3,(H,36,39)(H,37,40)
InChIKeyCBNKHXCBHLSJBE-UHFFFAOYSA-N
XLogP7.75
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.96
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[3-(dodecylamino)-3-oxopropyl]-methylamino]propylamino]propanamide?
The IUPAC name of N-dodecyl-3-[3-[[3-(dodecylamino)-3-oxopropyl]-methylamino]propylamino]propanamide (CID 46240563) is N-dodecyl-3-[3-[[3-(dodecylamino)-3-oxopropyl]-methylamino]propylamino]propanamide.
What is the SMILES notation for N-dodecyl-3-[3-[[3-(dodecylamino)-3-oxopropyl]-methylamino]propylamino]propanamide?
The canonical SMILES for N-dodecyl-3-[3-[[3-(dodecylamino)-3-oxopropyl]-methylamino]propylamino]propanamide is CCCCCCCCCCCCNC(=O)CCNCCCN(C)CCC(=O)NCCCCCCCCCCCC.
What is the InChIKey of N-dodecyl-3-[3-[[3-(dodecylamino)-3-oxopropyl]-methylamino]propylamino]propanamide?
The InChIKey is CBNKHXCBHLSJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H70N4O2/c1-4-6-8-10-12-14-16-18-20-22-28-36-33(39)25-30-35-27-24-31-38(3)32-26-34(40)37-29-23-21-19-17-15-13-11-9-7-5-2/h35H,4-32H2,1-3H3,(H,36,39)(H,37,40).
What are the key properties of N-dodecyl-3-[3-[[3-(dodecylamino)-3-oxopropyl]-methylamino]propylamino]propanamide?
N-dodecyl-3-[3-[[3-(dodecylamino)-3-oxopropyl]-methylamino]propylamino]propanamide has a molecular weight of 566.96 g/mol, XLogP of 7.75, 32 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-3-[3-[[3-(dodecylamino)-3-oxopropyl]-methylamino]propylamino]propanamide is sourced from PubChem (CID 46240563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).