2-[(4S)-bicyclo[2.2.1]heptane-2-carbonyl]oxyethyl-ethyl-dipropylazanium

C18H34NO2+ — CID 155170635

IUPAC2-[(4S)-bicyclo[2.2.1]heptane-2-carbonyl]oxyethyl-ethyl-dipropylazanium
SMILESCCC[N+](CC)(CCC)CCOC(=O)C1C[C@H]2CCC1C2
InChIInChI=1S/C18H34NO2/c1-4-9-19(6-3,10-5-2)11-12-21-18(20)17-14-15-7-8-16(17)13-15/h15-17H,4-14H2,1-3H3/q+1/t15-,16?,17?/m0/s1
InChIKeyOSNWSEMZNDTWSN-GTPINHCMSA-N
MW296.47 g/mol
LogP3.62
Rot. Bonds9

About 2-[(4S)-bicyclo[2.2.1]heptane-2-carbonyl]oxyethyl-ethyl-dipropylazanium

2-[(4S)-bicyclo[2.2.1]heptane-2-carbonyl]oxyethyl-ethyl-dipropylazanium (PubChem CID 155170635) has the molecular formula C18H34NO2+ and a molecular weight of 296.47 g/mol. Its IUPAC name is 2-[(4S)-bicyclo[2.2.1]heptane-2-carbonyl]oxyethyl-ethyl-dipropylazanium.

Molecular Properties

Compound Name2-[(4S)-bicyclo[2.2.1]heptane-2-carbonyl]oxyethyl-ethyl-dipropylazanium
PubChem CID155170635
Molecular FormulaC18H34NO2+
Molecular Weight296.47 g/mol
Exact Mass296.26
IUPAC Name2-[(4S)-bicyclo[2.2.1]heptane-2-carbonyl]oxyethyl-ethyl-dipropylazanium
SMILESCCC[N+](CC)(CCC)CCOC(=O)C1C[C@H]2CCC1C2
InChIInChI=1S/C18H34NO2/c1-4-9-19(6-3,10-5-2)11-12-21-18(20)17-14-15-7-8-16(17)13-15/h15-17H,4-14H2,1-3H3/q+1/t15-,16?,17?/m0/s1
InChIKeyOSNWSEMZNDTWSN-GTPINHCMSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.47
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(4S)-bicyclo[2.2.1]heptane-2-carbonyl]oxyethyl-ethyl-dipropylazanium with MolForge

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

Launch Full Analysis

Related Compounds

2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethyl-butyl-[3-[5-[2-(butyl-ethyl-propylazaniumyl)ethoxycarbonyl]-2-adamantyl]propyl]-ethylazanium
CID 167055910
2-hydroxyethyl bicyclo[2.2.1]heptane-2-carboxylate;2-methylpropane
CID 91028448
4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid
CID 59360444
2-(4-bromophenoxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate
CID 55449824
ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate
CID 90952196
S-propyl bicyclo[2.2.1]heptane-2-carbothioate
CID 121296216
2-morpholin-4-ylethyl bicyclo[2.2.1]heptane-2-carboxylate
CID 59204120
1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propan-1-one
CID 130026878
2-(2H-triazol-4-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 98768095
[(1R,2R,4S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 91342821
tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane
CID 91480700
ethane;(1-ethylcyclopentyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 91327954

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-bicyclo[2.2.1]heptane-2-carbonyl]oxyethyl-ethyl-dipropylazanium?
The IUPAC name of 2-[(4S)-bicyclo[2.2.1]heptane-2-carbonyl]oxyethyl-ethyl-dipropylazanium (CID 155170635) is 2-[(4S)-bicyclo[2.2.1]heptane-2-carbonyl]oxyethyl-ethyl-dipropylazanium.
What is the SMILES notation for 2-[(4S)-bicyclo[2.2.1]heptane-2-carbonyl]oxyethyl-ethyl-dipropylazanium?
The canonical SMILES for 2-[(4S)-bicyclo[2.2.1]heptane-2-carbonyl]oxyethyl-ethyl-dipropylazanium is CCC[N+](CC)(CCC)CCOC(=O)C1C[C@H]2CCC1C2.
What is the InChIKey of 2-[(4S)-bicyclo[2.2.1]heptane-2-carbonyl]oxyethyl-ethyl-dipropylazanium?
The InChIKey is OSNWSEMZNDTWSN-GTPINHCMSA-N. The full InChI is InChI=1S/C18H34NO2/c1-4-9-19(6-3,10-5-2)11-12-21-18(20)17-14-15-7-8-16(17)13-15/h15-17H,4-14H2,1-3H3/q+1/t15-,16?,17?/m0/s1.
What are the key properties of 2-[(4S)-bicyclo[2.2.1]heptane-2-carbonyl]oxyethyl-ethyl-dipropylazanium?
2-[(4S)-bicyclo[2.2.1]heptane-2-carbonyl]oxyethyl-ethyl-dipropylazanium has a molecular weight of 296.47 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-bicyclo[2.2.1]heptane-2-carbonyl]oxyethyl-ethyl-dipropylazanium is sourced from PubChem (CID 155170635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).