N,N-di(butan-2-yl)-3-[3-[di(butan-2-yl)amino]-3-oxopropyl]sulfanylpropanamide

C22H44N2O2S — CID 3505821

IUPACN,N-di(butan-2-yl)-3-[3-[di(butan-2-yl)amino]-3-oxopropyl]sulfanylpropanamide
SMILESCCC(C)N(C(=O)CCSCCC(=O)N(C(C)CC)C(C)CC)C(C)CC
InChIInChI=1S/C22H44N2O2S/c1-9-17(5)23(18(6)10-2)21(25)13-15-27-16-14-22(26)24(19(7)11-3)20(8)12-4/h17-20H,9-16H2,1-8H3
InChIKeyQMOQPROBZQMDDK-UHFFFAOYSA-N
MW400.67 g/mol
LogP5.35
Rot. Bonds14

About N,N-di(butan-2-yl)-3-[3-[di(butan-2-yl)amino]-3-oxopropyl]sulfanylpropanamide

N,N-di(butan-2-yl)-3-[3-[di(butan-2-yl)amino]-3-oxopropyl]sulfanylpropanamide (PubChem CID 3505821) has the molecular formula C22H44N2O2S and a molecular weight of 400.67 g/mol. Its IUPAC name is N,N-di(butan-2-yl)-3-[3-[di(butan-2-yl)amino]-3-oxopropyl]sulfanylpropanamide.

Molecular Properties

Compound NameN,N-di(butan-2-yl)-3-[3-[di(butan-2-yl)amino]-3-oxopropyl]sulfanylpropanamide
PubChem CID3505821
Molecular FormulaC22H44N2O2S
Molecular Weight400.67 g/mol
Exact Mass400.31
IUPAC NameN,N-di(butan-2-yl)-3-[3-[di(butan-2-yl)amino]-3-oxopropyl]sulfanylpropanamide
SMILESCCC(C)N(C(=O)CCSCCC(=O)N(C(C)CC)C(C)CC)C(C)CC
InChIInChI=1S/C22H44N2O2S/c1-9-17(5)23(18(6)10-2)21(25)13-15-27-16-14-22(26)24(19(7)11-3)20(8)12-4/h17-20H,9-16H2,1-8H3
InChIKeyQMOQPROBZQMDDK-UHFFFAOYSA-N
XLogP5.35
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.67
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,N-di(butan-2-yl)-3-[3-[di(butan-2-yl)amino]-3-oxopropyl]sulfanylpropanamide?
The IUPAC name of N,N-di(butan-2-yl)-3-[3-[di(butan-2-yl)amino]-3-oxopropyl]sulfanylpropanamide (CID 3505821) is N,N-di(butan-2-yl)-3-[3-[di(butan-2-yl)amino]-3-oxopropyl]sulfanylpropanamide.
What is the SMILES notation for N,N-di(butan-2-yl)-3-[3-[di(butan-2-yl)amino]-3-oxopropyl]sulfanylpropanamide?
The canonical SMILES for N,N-di(butan-2-yl)-3-[3-[di(butan-2-yl)amino]-3-oxopropyl]sulfanylpropanamide is CCC(C)N(C(=O)CCSCCC(=O)N(C(C)CC)C(C)CC)C(C)CC.
What is the InChIKey of N,N-di(butan-2-yl)-3-[3-[di(butan-2-yl)amino]-3-oxopropyl]sulfanylpropanamide?
The InChIKey is QMOQPROBZQMDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O2S/c1-9-17(5)23(18(6)10-2)21(25)13-15-27-16-14-22(26)24(19(7)11-3)20(8)12-4/h17-20H,9-16H2,1-8H3.
What are the key properties of N,N-di(butan-2-yl)-3-[3-[di(butan-2-yl)amino]-3-oxopropyl]sulfanylpropanamide?
N,N-di(butan-2-yl)-3-[3-[di(butan-2-yl)amino]-3-oxopropyl]sulfanylpropanamide has a molecular weight of 400.67 g/mol, XLogP of 5.35, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-di(butan-2-yl)-3-[3-[di(butan-2-yl)amino]-3-oxopropyl]sulfanylpropanamide is sourced from PubChem (CID 3505821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).