4-(chlorocarbamoyl)pent-4-enyl-trimethylazanium

C9H18ClN2O+ — CID 90700152

IUPAC4-(chlorocarbamoyl)pent-4-enyl-trimethylazanium
SMILESC=C(CCC[N+](C)(C)C)C(=O)NCl
InChIInChI=1S/C9H17ClN2O/c1-8(9(13)11-10)6-5-7-12(2,3)4/h1,5-7H2,2-4H3/p+1
InChIKeyBHDIKLTVTPLATN-UHFFFAOYSA-O
MW205.71 g/mol
LogP1.30
Rot. Bonds5

About 4-(chlorocarbamoyl)pent-4-enyl-trimethylazanium

4-(chlorocarbamoyl)pent-4-enyl-trimethylazanium (PubChem CID 90700152) has the molecular formula C9H18ClN2O+ and a molecular weight of 205.71 g/mol. Its IUPAC name is 4-(chlorocarbamoyl)pent-4-enyl-trimethylazanium.

Molecular Properties

Compound Name4-(chlorocarbamoyl)pent-4-enyl-trimethylazanium
PubChem CID90700152
Molecular FormulaC9H18ClN2O+
Molecular Weight205.71 g/mol
Exact Mass205.11
IUPAC Name4-(chlorocarbamoyl)pent-4-enyl-trimethylazanium
SMILESC=C(CCC[N+](C)(C)C)C(=O)NCl
InChIInChI=1S/C9H17ClN2O/c1-8(9(13)11-10)6-5-7-12(2,3)4/h1,5-7H2,2-4H3/p+1
InChIKeyBHDIKLTVTPLATN-UHFFFAOYSA-O
XLogP1.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.71
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(chlorocarbamoyl)pent-4-enyl-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(chlorocarbamoyl)pent-4-enyl-trimethylazanium?
The IUPAC name of 4-(chlorocarbamoyl)pent-4-enyl-trimethylazanium (CID 90700152) is 4-(chlorocarbamoyl)pent-4-enyl-trimethylazanium.
What is the SMILES notation for 4-(chlorocarbamoyl)pent-4-enyl-trimethylazanium?
The canonical SMILES for 4-(chlorocarbamoyl)pent-4-enyl-trimethylazanium is C=C(CCC[N+](C)(C)C)C(=O)NCl.
What is the InChIKey of 4-(chlorocarbamoyl)pent-4-enyl-trimethylazanium?
The InChIKey is BHDIKLTVTPLATN-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17ClN2O/c1-8(9(13)11-10)6-5-7-12(2,3)4/h1,5-7H2,2-4H3/p+1.
What are the key properties of 4-(chlorocarbamoyl)pent-4-enyl-trimethylazanium?
4-(chlorocarbamoyl)pent-4-enyl-trimethylazanium has a molecular weight of 205.71 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chlorocarbamoyl)pent-4-enyl-trimethylazanium is sourced from PubChem (CID 90700152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).