2-(cyclopenta-1,3-diene-1-carbonylamino)ethyl-ethyl-dimethylazanium

C12H21N2O+ — CID 102391499

IUPAC2-(cyclopenta-1,3-diene-1-carbonylamino)ethyl-ethyl-dimethylazanium
SMILESCC[N+](C)(C)CCNC(=O)C1=CC=CC1
InChIInChI=1S/C12H20N2O/c1-4-14(2,3)10-9-13-12(15)11-7-5-6-8-11/h5-7H,4,8-10H2,1-3H3/p+1
InChIKeyUZOZPSKCRYHSJO-UHFFFAOYSA-O
MW209.31 g/mol
LogP1.09
Rot. Bonds5

About 2-(cyclopenta-1,3-diene-1-carbonylamino)ethyl-ethyl-dimethylazanium

2-(cyclopenta-1,3-diene-1-carbonylamino)ethyl-ethyl-dimethylazanium (PubChem CID 102391499) has the molecular formula C12H21N2O+ and a molecular weight of 209.31 g/mol. Its IUPAC name is 2-(cyclopenta-1,3-diene-1-carbonylamino)ethyl-ethyl-dimethylazanium.

Molecular Properties

Compound Name2-(cyclopenta-1,3-diene-1-carbonylamino)ethyl-ethyl-dimethylazanium
PubChem CID102391499
Molecular FormulaC12H21N2O+
Molecular Weight209.31 g/mol
Exact Mass209.16
IUPAC Name2-(cyclopenta-1,3-diene-1-carbonylamino)ethyl-ethyl-dimethylazanium
SMILESCC[N+](C)(C)CCNC(=O)C1=CC=CC1
InChIInChI=1S/C12H20N2O/c1-4-14(2,3)10-9-13-12(15)11-7-5-6-8-11/h5-7H,4,8-10H2,1-3H3/p+1
InChIKeyUZOZPSKCRYHSJO-UHFFFAOYSA-O
XLogP1.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopenta-1,3-diene-1-carbonylamino)ethyl-ethyl-dimethylazanium?
The IUPAC name of 2-(cyclopenta-1,3-diene-1-carbonylamino)ethyl-ethyl-dimethylazanium (CID 102391499) is 2-(cyclopenta-1,3-diene-1-carbonylamino)ethyl-ethyl-dimethylazanium.
What is the SMILES notation for 2-(cyclopenta-1,3-diene-1-carbonylamino)ethyl-ethyl-dimethylazanium?
The canonical SMILES for 2-(cyclopenta-1,3-diene-1-carbonylamino)ethyl-ethyl-dimethylazanium is CC[N+](C)(C)CCNC(=O)C1=CC=CC1.
What is the InChIKey of 2-(cyclopenta-1,3-diene-1-carbonylamino)ethyl-ethyl-dimethylazanium?
The InChIKey is UZOZPSKCRYHSJO-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H20N2O/c1-4-14(2,3)10-9-13-12(15)11-7-5-6-8-11/h5-7H,4,8-10H2,1-3H3/p+1.
What are the key properties of 2-(cyclopenta-1,3-diene-1-carbonylamino)ethyl-ethyl-dimethylazanium?
2-(cyclopenta-1,3-diene-1-carbonylamino)ethyl-ethyl-dimethylazanium has a molecular weight of 209.31 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopenta-1,3-diene-1-carbonylamino)ethyl-ethyl-dimethylazanium is sourced from PubChem (CID 102391499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).