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

C19H19ClN2O — CID 5360663

IUPAC2-[(Z)-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)amino]oxy-N,N-dimethylethanamine
SMILESCN(C)CCO/N=c1/c2ccccc2ccc2ccc(Cl)cc12
InChIInChI=1S/C19H19ClN2O/c1-22(2)11-12-23-21-19-17-6-4-3-5-14(17)7-8-15-9-10-16(20)13-18(15)19/h3-10,13H,11-12H2,1-2H3/b21-19-
InChIKeyHBSUQWXKPKMKIJ-VZCXRCSSSA-N
MW326.83 g/mol
LogP4.04
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]oxy-N,N-dimethylethanamine

2-[(Z)-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)amino]oxy-N,N-dimethylethanamine (PubChem CID 5360663) has the molecular formula C19H19ClN2O and a molecular weight of 326.83 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]oxy-N,N-dimethylethanamine.

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]oxy-N,N-dimethylethanamine
PubChem CID5360663
Molecular FormulaC19H19ClN2O
Molecular Weight326.83 g/mol
Exact Mass326.12
IUPAC Name2-[(Z)-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)amino]oxy-N,N-dimethylethanamine
SMILESCN(C)CCO/N=c1/c2ccccc2ccc2ccc(Cl)cc12
InChIInChI=1S/C19H19ClN2O/c1-22(2)11-12-23-21-19-17-6-4-3-5-14(17)7-8-15-9-10-16(20)13-18(15)19/h3-10,13H,11-12H2,1-2H3/b21-19-
InChIKeyHBSUQWXKPKMKIJ-VZCXRCSSSA-N
XLogP4.04
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]oxy-N,N-dimethylethanamine?
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]oxy-N,N-dimethylethanamine (CID 5360663) is 2-[(Z)-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)amino]oxy-N,N-dimethylethanamine.
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]oxy-N,N-dimethylethanamine?
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]oxy-N,N-dimethylethanamine is CN(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]oxy-N,N-dimethylethanamine?
The InChIKey is HBSUQWXKPKMKIJ-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H19ClN2O/c1-22(2)11-12-23-21-19-17-6-4-3-5-14(17)7-8-15-9-10-16(20)13-18(15)19/h3-10,13H,11-12H2,1-2H3/b21-19-.
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]oxy-N,N-dimethylethanamine?
2-[(Z)-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)amino]oxy-N,N-dimethylethanamine has a molecular weight of 326.83 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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]oxy-N,N-dimethylethanamine is sourced from PubChem (CID 5360663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).