(E,2S,11S)-11-amino-N',2,11-trimethyl-2-(methylamino)dodec-6-enediamide

C16H32N4O2 — CID 172608270

IUPAC(E,2S,11S)-11-amino-N',2,11-trimethyl-2-(methylamino)dodec-6-enediamide
SMILESCNC(=O)[C@@](C)(N)CCC/C=C/CCC[C@](C)(NC)C(N)=O
InChIInChI=1S/C16H32N4O2/c1-15(18,14(22)19-3)11-9-7-5-6-8-10-12-16(2,20-4)13(17)21/h5-6,20H,7-12,18H2,1-4H3,(H2,17,21)(H,19,22)/b6-5+/t15-,16-/m0/s1
InChIKeyFIDQQNAIAQIMSH-DKLOGILVSA-N
MW312.46 g/mol
LogP0.81
Rot. Bonds11

About (E,2S,11S)-11-amino-N',2,11-trimethyl-2-(methylamino)dodec-6-enediamide

(E,2S,11S)-11-amino-N',2,11-trimethyl-2-(methylamino)dodec-6-enediamide (PubChem CID 172608270) has the molecular formula C16H32N4O2 and a molecular weight of 312.46 g/mol. Its IUPAC name is (E,2S,11S)-11-amino-N',2,11-trimethyl-2-(methylamino)dodec-6-enediamide.

Molecular Properties

Compound Name(E,2S,11S)-11-amino-N',2,11-trimethyl-2-(methylamino)dodec-6-enediamide
PubChem CID172608270
Molecular FormulaC16H32N4O2
Molecular Weight312.46 g/mol
Exact Mass312.25
IUPAC Name(E,2S,11S)-11-amino-N',2,11-trimethyl-2-(methylamino)dodec-6-enediamide
SMILESCNC(=O)[C@@](C)(N)CCC/C=C/CCC[C@](C)(NC)C(N)=O
InChIInChI=1S/C16H32N4O2/c1-15(18,14(22)19-3)11-9-7-5-6-8-10-12-16(2,20-4)13(17)21/h5-6,20H,7-12,18H2,1-4H3,(H2,17,21)(H,19,22)/b6-5+/t15-,16-/m0/s1
InChIKeyFIDQQNAIAQIMSH-DKLOGILVSA-N
XLogP0.81
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2S,11S)-11-amino-N',2,11-trimethyl-2-(methylamino)dodec-6-enediamide?
The IUPAC name of (E,2S,11S)-11-amino-N',2,11-trimethyl-2-(methylamino)dodec-6-enediamide (CID 172608270) is (E,2S,11S)-11-amino-N',2,11-trimethyl-2-(methylamino)dodec-6-enediamide.
What is the SMILES notation for (E,2S,11S)-11-amino-N',2,11-trimethyl-2-(methylamino)dodec-6-enediamide?
The canonical SMILES for (E,2S,11S)-11-amino-N',2,11-trimethyl-2-(methylamino)dodec-6-enediamide is CNC(=O)[C@@](C)(N)CCC/C=C/CCC[C@](C)(NC)C(N)=O.
What is the InChIKey of (E,2S,11S)-11-amino-N',2,11-trimethyl-2-(methylamino)dodec-6-enediamide?
The InChIKey is FIDQQNAIAQIMSH-DKLOGILVSA-N. The full InChI is InChI=1S/C16H32N4O2/c1-15(18,14(22)19-3)11-9-7-5-6-8-10-12-16(2,20-4)13(17)21/h5-6,20H,7-12,18H2,1-4H3,(H2,17,21)(H,19,22)/b6-5+/t15-,16-/m0/s1.
What are the key properties of (E,2S,11S)-11-amino-N',2,11-trimethyl-2-(methylamino)dodec-6-enediamide?
(E,2S,11S)-11-amino-N',2,11-trimethyl-2-(methylamino)dodec-6-enediamide has a molecular weight of 312.46 g/mol, XLogP of 0.81, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,11S)-11-amino-N',2,11-trimethyl-2-(methylamino)dodec-6-enediamide is sourced from PubChem (CID 172608270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).