5,6-dibutyldodecan-5-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C22H44F6N2O4S2 — CID 87089410

IUPAC5,6-dibutyldodecan-5-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCCCC(CCCC)C(N)(CCCC)CCCC.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H43N.C2HF6NO4S2/c1-5-9-13-14-16-19(15-10-6-2)20(21,17-11-7-3)18-12-8-4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h19H,5-18,21H2,1-4H3;9H
InChIKeyPKPPOCLZPVKDML-UHFFFAOYSA-N
MW578.73 g/mol
LogP7.12
Rot. Bonds17

About 5,6-dibutyldodecan-5-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

5,6-dibutyldodecan-5-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 87089410) has the molecular formula C22H44F6N2O4S2 and a molecular weight of 578.73 g/mol. Its IUPAC name is 5,6-dibutyldodecan-5-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name5,6-dibutyldodecan-5-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID87089410
Molecular FormulaC22H44F6N2O4S2
Molecular Weight578.73 g/mol
Exact Mass578.26
IUPAC Name5,6-dibutyldodecan-5-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCCCC(CCCC)C(N)(CCCC)CCCC.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H43N.C2HF6NO4S2/c1-5-9-13-14-16-19(15-10-6-2)20(21,17-11-7-3)18-12-8-4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h19H,5-18,21H2,1-4H3;9H
InChIKeyPKPPOCLZPVKDML-UHFFFAOYSA-N
XLogP7.12
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.73
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5,6-dibutyldodecan-5-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 5,6-dibutyldodecan-5-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 87089410) is 5,6-dibutyldodecan-5-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 5,6-dibutyldodecan-5-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 5,6-dibutyldodecan-5-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CCCCCCC(CCCC)C(N)(CCCC)CCCC.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5,6-dibutyldodecan-5-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is PKPPOCLZPVKDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N.C2HF6NO4S2/c1-5-9-13-14-16-19(15-10-6-2)20(21,17-11-7-3)18-12-8-4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h19H,5-18,21H2,1-4H3;9H.
What are the key properties of 5,6-dibutyldodecan-5-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
5,6-dibutyldodecan-5-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 578.73 g/mol, XLogP of 7.12, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibutyldodecan-5-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 87089410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).