N-[2-(dimethylamino)ethyl]-4,5-bis(dodecylsulfonyl)pentanamide

C33H68N2O5S2 — CID 71474233

IUPACN-[2-(dimethylamino)ethyl]-4,5-bis(dodecylsulfonyl)pentanamide
SMILESCCCCCCCCCCCCS(=O)(=O)CC(CCC(=O)NCCN(C)C)S(=O)(=O)CCCCCCCCCCCC
InChIInChI=1S/C33H68N2O5S2/c1-5-7-9-11-13-15-17-19-21-23-29-41(37,38)31-32(25-26-33(36)34-27-28-35(3)4)42(39,40)30-24-22-20-18-16-14-12-10-8-6-2/h32H,5-31H2,1-4H3,(H,34,36)
InChIKeyJZTBJJYIBGTILL-UHFFFAOYSA-N
MW637.05 g/mol
LogP7.48
Rot. Bonds31

About N-[2-(dimethylamino)ethyl]-4,5-bis(dodecylsulfonyl)pentanamide

N-[2-(dimethylamino)ethyl]-4,5-bis(dodecylsulfonyl)pentanamide (PubChem CID 71474233) has the molecular formula C33H68N2O5S2 and a molecular weight of 637.05 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4,5-bis(dodecylsulfonyl)pentanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4,5-bis(dodecylsulfonyl)pentanamide
PubChem CID71474233
Molecular FormulaC33H68N2O5S2
Molecular Weight637.05 g/mol
Exact Mass636.46
IUPAC NameN-[2-(dimethylamino)ethyl]-4,5-bis(dodecylsulfonyl)pentanamide
SMILESCCCCCCCCCCCCS(=O)(=O)CC(CCC(=O)NCCN(C)C)S(=O)(=O)CCCCCCCCCCCC
InChIInChI=1S/C33H68N2O5S2/c1-5-7-9-11-13-15-17-19-21-23-29-41(37,38)31-32(25-26-33(36)34-27-28-35(3)4)42(39,40)30-24-22-20-18-16-14-12-10-8-6-2/h32H,5-31H2,1-4H3,(H,34,36)
InChIKeyJZTBJJYIBGTILL-UHFFFAOYSA-N
XLogP7.48
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.05
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 3395805
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CID 126689670
N-[2-(dimethylamino)ethyl]-3-[methylsulfonyl(propan-2-yl)amino]propanamide
CID 113136060
N-[3-(dimethylamino)propyl]octadecanamide;hydrochloride
CID 3019212
N-[4-(dimethylamino)butyl]docosanamide
CID 87265167
3-butyl-N-[2-(dimethylamino)ethyl]octanamide
CID 88999210
6-(dimethylamino)-N-dodecylhexanamide;hydroiodide
CID 158720185
(2S)-2-amino-N'-[2-(dimethylamino)ethyl]pentanediamide
CID 58987538
N-[2-(dimethylamino)ethylcarbamothioyl]tetradecanamide
CID 54791242
N-[2-(dimethylamino)ethyl]-5-dodecylsulfanyl-4-dodecylsulfinylpentanamide
CID 71474232
1-amino-4-(dodecylamino)-4-oxobutane-1-sulfonic acid
CID 154356548
(E)-N-[2-(dimethylamino)ethyl]non-4-enamide
CID 102117820

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4,5-bis(dodecylsulfonyl)pentanamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4,5-bis(dodecylsulfonyl)pentanamide (CID 71474233) is N-[2-(dimethylamino)ethyl]-4,5-bis(dodecylsulfonyl)pentanamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4,5-bis(dodecylsulfonyl)pentanamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4,5-bis(dodecylsulfonyl)pentanamide is CCCCCCCCCCCCS(=O)(=O)CC(CCC(=O)NCCN(C)C)S(=O)(=O)CCCCCCCCCCCC.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4,5-bis(dodecylsulfonyl)pentanamide?
The InChIKey is JZTBJJYIBGTILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H68N2O5S2/c1-5-7-9-11-13-15-17-19-21-23-29-41(37,38)31-32(25-26-33(36)34-27-28-35(3)4)42(39,40)30-24-22-20-18-16-14-12-10-8-6-2/h32H,5-31H2,1-4H3,(H,34,36).
What are the key properties of N-[2-(dimethylamino)ethyl]-4,5-bis(dodecylsulfonyl)pentanamide?
N-[2-(dimethylamino)ethyl]-4,5-bis(dodecylsulfonyl)pentanamide has a molecular weight of 637.05 g/mol, XLogP of 7.48, 31 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4,5-bis(dodecylsulfonyl)pentanamide is sourced from PubChem (CID 71474233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).