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 iodide

C20H22ClIN2O — CID 6511644

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 iodide
SMILESC[N+](C)(C)CCO/N=c1/c2ccccc2ccc2ccc(Cl)cc12.[I-]
InChIInChI=1S/C20H22ClN2O.HI/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;1H/q+1;/p-1/b22-20-;
InChIKeyWAXOGCOKHKARBC-KGYDJYTLSA-M
MW468.77 g/mol
LogP1.19
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 iodide

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 iodide (PubChem CID 6511644) has the molecular formula C20H22ClIN2O and a molecular weight of 468.77 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 iodide.

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 iodide
PubChem CID6511644
Molecular FormulaC20H22ClIN2O
Molecular Weight468.77 g/mol
Exact Mass468.05
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 iodide
SMILESC[N+](C)(C)CCO/N=c1/c2ccccc2ccc2ccc(Cl)cc12.[I-]
InChIInChI=1S/C20H22ClN2O.HI/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;1H/q+1;/p-1/b22-20-;
InChIKeyWAXOGCOKHKARBC-KGYDJYTLSA-M
XLogP1.19
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.77
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 iodide?
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 iodide (CID 6511644) 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 iodide.
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 iodide?
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 iodide is C[N+](C)(C)CCO/N=c1/c2ccccc2ccc2ccc(Cl)cc12.[I-].
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 iodide?
The InChIKey is WAXOGCOKHKARBC-KGYDJYTLSA-M. The full InChI is InChI=1S/C20H22ClN2O.HI/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;1H/q+1;/p-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 iodide?
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 iodide has a molecular weight of 468.77 g/mol, XLogP of 1.19, 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 iodide is sourced from PubChem (CID 6511644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).