N-[3-(dimethylamino)propyl]-12-[3-oxo-3-(propan-2-ylamino)propyl]sulfanyldodecanamide

C23H47N3O2S — CID 89042327

IUPACN-[3-(dimethylamino)propyl]-12-[3-oxo-3-(propan-2-ylamino)propyl]sulfanyldodecanamide
SMILESCC(C)NC(=O)CCSCCCCCCCCCCCC(=O)NCCCN(C)C
InChIInChI=1S/C23H47N3O2S/c1-21(2)25-23(28)16-20-29-19-13-11-9-7-5-6-8-10-12-15-22(27)24-17-14-18-26(3)4/h21H,5-20H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyVAFREBKKBLOWTN-UHFFFAOYSA-N
MW429.72 g/mol
LogP4.60
Rot. Bonds20

About N-[3-(dimethylamino)propyl]-12-[3-oxo-3-(propan-2-ylamino)propyl]sulfanyldodecanamide

N-[3-(dimethylamino)propyl]-12-[3-oxo-3-(propan-2-ylamino)propyl]sulfanyldodecanamide (PubChem CID 89042327) has the molecular formula C23H47N3O2S and a molecular weight of 429.72 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-12-[3-oxo-3-(propan-2-ylamino)propyl]sulfanyldodecanamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-12-[3-oxo-3-(propan-2-ylamino)propyl]sulfanyldodecanamide
PubChem CID89042327
Molecular FormulaC23H47N3O2S
Molecular Weight429.72 g/mol
Exact Mass429.34
IUPAC NameN-[3-(dimethylamino)propyl]-12-[3-oxo-3-(propan-2-ylamino)propyl]sulfanyldodecanamide
SMILESCC(C)NC(=O)CCSCCCCCCCCCCCC(=O)NCCCN(C)C
InChIInChI=1S/C23H47N3O2S/c1-21(2)25-23(28)16-20-29-19-13-11-9-7-5-6-8-10-12-15-22(27)24-17-14-18-26(3)4/h21H,5-20H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyVAFREBKKBLOWTN-UHFFFAOYSA-N
XLogP4.60
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.72
LogP ≤ 54.60
H-Bond Donors ≤ 52
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-[3-(dimethylamino)propyl]-12-[3-oxo-3-(propan-2-ylamino)propyl]sulfanyldodecanamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-12-[3-oxo-3-(propan-2-ylamino)propyl]sulfanyldodecanamide (CID 89042327) is N-[3-(dimethylamino)propyl]-12-[3-oxo-3-(propan-2-ylamino)propyl]sulfanyldodecanamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-12-[3-oxo-3-(propan-2-ylamino)propyl]sulfanyldodecanamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-12-[3-oxo-3-(propan-2-ylamino)propyl]sulfanyldodecanamide is CC(C)NC(=O)CCSCCCCCCCCCCCC(=O)NCCCN(C)C.
What is the InChIKey of N-[3-(dimethylamino)propyl]-12-[3-oxo-3-(propan-2-ylamino)propyl]sulfanyldodecanamide?
The InChIKey is VAFREBKKBLOWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47N3O2S/c1-21(2)25-23(28)16-20-29-19-13-11-9-7-5-6-8-10-12-15-22(27)24-17-14-18-26(3)4/h21H,5-20H2,1-4H3,(H,24,27)(H,25,28).
What are the key properties of N-[3-(dimethylamino)propyl]-12-[3-oxo-3-(propan-2-ylamino)propyl]sulfanyldodecanamide?
N-[3-(dimethylamino)propyl]-12-[3-oxo-3-(propan-2-ylamino)propyl]sulfanyldodecanamide has a molecular weight of 429.72 g/mol, XLogP of 4.60, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-12-[3-oxo-3-(propan-2-ylamino)propyl]sulfanyldodecanamide is sourced from PubChem (CID 89042327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).