2-carbamoylpent-1-en-3-yl(trimethyl)azanium

C9H19N2O+ — CID 18798178

IUPAC2-carbamoylpent-1-en-3-yl(trimethyl)azanium
SMILESC=C(C(N)=O)C(CC)[N+](C)(C)C
InChIInChI=1S/C9H18N2O/c1-6-8(11(3,4)5)7(2)9(10)12/h8H,2,6H2,1,3-5H3,(H-,10,12)/p+1
InChIKeyMSEJDOYIIXCDQC-UHFFFAOYSA-O
MW171.26 g/mol
LogP0.51
Rot. Bonds4

About 2-carbamoylpent-1-en-3-yl(trimethyl)azanium

2-carbamoylpent-1-en-3-yl(trimethyl)azanium (PubChem CID 18798178) has the molecular formula C9H19N2O+ and a molecular weight of 171.26 g/mol. Its IUPAC name is 2-carbamoylpent-1-en-3-yl(trimethyl)azanium.

Molecular Properties

Compound Name2-carbamoylpent-1-en-3-yl(trimethyl)azanium
PubChem CID18798178
Molecular FormulaC9H19N2O+
Molecular Weight171.26 g/mol
Exact Mass171.15
IUPAC Name2-carbamoylpent-1-en-3-yl(trimethyl)azanium
SMILESC=C(C(N)=O)C(CC)[N+](C)(C)C
InChIInChI=1S/C9H18N2O/c1-6-8(11(3,4)5)7(2)9(10)12/h8H,2,6H2,1,3-5H3,(H-,10,12)/p+1
InChIKeyMSEJDOYIIXCDQC-UHFFFAOYSA-O
XLogP0.51
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-carbamoylpent-1-en-3-yl(trimethyl)azanium?
The IUPAC name of 2-carbamoylpent-1-en-3-yl(trimethyl)azanium (CID 18798178) is 2-carbamoylpent-1-en-3-yl(trimethyl)azanium.
What is the SMILES notation for 2-carbamoylpent-1-en-3-yl(trimethyl)azanium?
The canonical SMILES for 2-carbamoylpent-1-en-3-yl(trimethyl)azanium is C=C(C(N)=O)C(CC)[N+](C)(C)C.
What is the InChIKey of 2-carbamoylpent-1-en-3-yl(trimethyl)azanium?
The InChIKey is MSEJDOYIIXCDQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H18N2O/c1-6-8(11(3,4)5)7(2)9(10)12/h8H,2,6H2,1,3-5H3,(H-,10,12)/p+1.
What are the key properties of 2-carbamoylpent-1-en-3-yl(trimethyl)azanium?
2-carbamoylpent-1-en-3-yl(trimethyl)azanium has a molecular weight of 171.26 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoylpent-1-en-3-yl(trimethyl)azanium is sourced from PubChem (CID 18798178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).