2-[(Z)-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)amino]oxyethyl-trimethylazanium

C20H22ClN2O+ — CID 6328226

IUPAC2-[(Z)-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)amino]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCO/N=c1/c2ccccc2ccc2ccc(Cl)cc12
InChIInChI=1S/C20H22ClN2O/c1-23(2,3)12-13-24-22-20-18-7-5-4-6-15(18)8-9-16-10-11-17(21)14-19(16)20/h4-11,14H,12-13H2,1-3H3/q+1/b22-20-
InChIKeyHBPWBMIMDKTYED-XDOYNYLZSA-N
MW341.86 g/mol
LogP4.18
Rot. Bonds4

About 2-[(Z)-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)amino]oxyethyl-trimethylazanium

2-[(Z)-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)amino]oxyethyl-trimethylazanium (PubChem CID 6328226) has the molecular formula C20H22ClN2O+ and a molecular weight of 341.86 g/mol. Its IUPAC name is 2-[(Z)-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)amino]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(Z)-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)amino]oxyethyl-trimethylazanium
PubChem CID6328226
Molecular FormulaC20H22ClN2O+
Molecular Weight341.86 g/mol
Exact Mass341.14
IUPAC Name2-[(Z)-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)amino]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCO/N=c1/c2ccccc2ccc2ccc(Cl)cc12
InChIInChI=1S/C20H22ClN2O/c1-23(2,3)12-13-24-22-20-18-7-5-4-6-15(18)8-9-16-10-11-17(21)14-19(16)20/h4-11,14H,12-13H2,1-3H3/q+1/b22-20-
InChIKeyHBPWBMIMDKTYED-XDOYNYLZSA-N
XLogP4.18
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[(Z)-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)amino]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(Z)-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)amino]oxyethyl-trimethylazanium (CID 6328226) is 2-[(Z)-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)amino]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(Z)-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)amino]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(Z)-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)amino]oxyethyl-trimethylazanium is C[N+](C)(C)CCO/N=c1/c2ccccc2ccc2ccc(Cl)cc12.
What is the InChIKey of 2-[(Z)-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)amino]oxyethyl-trimethylazanium?
The InChIKey is HBPWBMIMDKTYED-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H22ClN2O/c1-23(2,3)12-13-24-22-20-18-7-5-4-6-15(18)8-9-16-10-11-17(21)14-19(16)20/h4-11,14H,12-13H2,1-3H3/q+1/b22-20-.
What are the key properties of 2-[(Z)-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)amino]oxyethyl-trimethylazanium?
2-[(Z)-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)amino]oxyethyl-trimethylazanium has a molecular weight of 341.86 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)amino]oxyethyl-trimethylazanium is sourced from PubChem (CID 6328226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).