acetic acid;2-(dimethylamino)-5-(prop-2-enylamino)-2-(trimethylazaniumyl)pentanoate

C15H31N3O4 — CID 87575932

IUPACacetic acid;2-(dimethylamino)-5-(prop-2-enylamino)-2-(trimethylazaniumyl)pentanoate
SMILESC=CCNCCCC(C(=O)[O-])(N(C)C)[N+](C)(C)C.CC(=O)O
InChIInChI=1S/C13H27N3O2.C2H4O2/c1-7-10-14-11-8-9-13(12(17)18,15(2)3)16(4,5)6;1-2(3)4/h7,14H,1,8-11H2,2-6H3;1H3,(H,3,4)
InChIKeyLGMOVFBADOOUDK-UHFFFAOYSA-N
MW317.43 g/mol
LogP-0.65
Rot. Bonds9

About acetic acid;2-(dimethylamino)-5-(prop-2-enylamino)-2-(trimethylazaniumyl)pentanoate

acetic acid;2-(dimethylamino)-5-(prop-2-enylamino)-2-(trimethylazaniumyl)pentanoate (PubChem CID 87575932) has the molecular formula C15H31N3O4 and a molecular weight of 317.43 g/mol. Its IUPAC name is acetic acid;2-(dimethylamino)-5-(prop-2-enylamino)-2-(trimethylazaniumyl)pentanoate.

Molecular Properties

Compound Nameacetic acid;2-(dimethylamino)-5-(prop-2-enylamino)-2-(trimethylazaniumyl)pentanoate
PubChem CID87575932
Molecular FormulaC15H31N3O4
Molecular Weight317.43 g/mol
Exact Mass317.23
IUPAC Nameacetic acid;2-(dimethylamino)-5-(prop-2-enylamino)-2-(trimethylazaniumyl)pentanoate
SMILESC=CCNCCCC(C(=O)[O-])(N(C)C)[N+](C)(C)C.CC(=O)O
InChIInChI=1S/C13H27N3O2.C2H4O2/c1-7-10-14-11-8-9-13(12(17)18,15(2)3)16(4,5)6;1-2(3)4/h7,14H,1,8-11H2,2-6H3;1H3,(H,3,4)
InChIKeyLGMOVFBADOOUDK-UHFFFAOYSA-N
XLogP-0.65
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(dimethylamino)-5-(prop-2-enylamino)-2-(trimethylazaniumyl)pentanoate?
The IUPAC name of acetic acid;2-(dimethylamino)-5-(prop-2-enylamino)-2-(trimethylazaniumyl)pentanoate (CID 87575932) is acetic acid;2-(dimethylamino)-5-(prop-2-enylamino)-2-(trimethylazaniumyl)pentanoate.
What is the SMILES notation for acetic acid;2-(dimethylamino)-5-(prop-2-enylamino)-2-(trimethylazaniumyl)pentanoate?
The canonical SMILES for acetic acid;2-(dimethylamino)-5-(prop-2-enylamino)-2-(trimethylazaniumyl)pentanoate is C=CCNCCCC(C(=O)[O-])(N(C)C)[N+](C)(C)C.CC(=O)O.
What is the InChIKey of acetic acid;2-(dimethylamino)-5-(prop-2-enylamino)-2-(trimethylazaniumyl)pentanoate?
The InChIKey is LGMOVFBADOOUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2.C2H4O2/c1-7-10-14-11-8-9-13(12(17)18,15(2)3)16(4,5)6;1-2(3)4/h7,14H,1,8-11H2,2-6H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-(dimethylamino)-5-(prop-2-enylamino)-2-(trimethylazaniumyl)pentanoate?
acetic acid;2-(dimethylamino)-5-(prop-2-enylamino)-2-(trimethylazaniumyl)pentanoate has a molecular weight of 317.43 g/mol, XLogP of -0.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(dimethylamino)-5-(prop-2-enylamino)-2-(trimethylazaniumyl)pentanoate is sourced from PubChem (CID 87575932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).