trimethyl-[3-[2-[3-[1-[3-(1,4,7-triazecan-4-yl)propyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propyl]azanium

C35H50N6O+2 — CID 58675745

IUPACtrimethyl-[3-[2-[3-[1-[3-(1,4,7-triazecan-4-yl)propyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propyl]azanium
SMILESC[N+](C)(C)CCCN1C(=CC=Cc2cc[n+](CCCN3CCNCCCNCC3)c3ccccc23)Oc2ccccc21
InChIInChI=1S/C35H50N6O/c1-41(2,3)29-11-25-40-33-15-6-7-16-34(33)42-35(40)17-8-12-30-18-26-39(32-14-5-4-13-31(30)32)24-10-23-38-27-21-36-19-9-20-37-22-28-38/h4-8,12-18,26,36-37H,9-11,19-25,27-29H2,1-3H3/q+2
InChIKeyUZCGLKYKWTZCKG-UHFFFAOYSA-N
MW570.83 g/mol
LogP4.25
Rot. Bonds10

About trimethyl-[3-[2-[3-[1-[3-(1,4,7-triazecan-4-yl)propyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propyl]azanium

trimethyl-[3-[2-[3-[1-[3-(1,4,7-triazecan-4-yl)propyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propyl]azanium (PubChem CID 58675745) has the molecular formula C35H50N6O+2 and a molecular weight of 570.83 g/mol. Its IUPAC name is trimethyl-[3-[2-[3-[1-[3-(1,4,7-triazecan-4-yl)propyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-[2-[3-[1-[3-(1,4,7-triazecan-4-yl)propyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propyl]azanium
PubChem CID58675745
Molecular FormulaC35H50N6O+2
Molecular Weight570.83 g/mol
Exact Mass570.40
IUPAC Nametrimethyl-[3-[2-[3-[1-[3-(1,4,7-triazecan-4-yl)propyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propyl]azanium
SMILESC[N+](C)(C)CCCN1C(=CC=Cc2cc[n+](CCCN3CCNCCCNCC3)c3ccccc23)Oc2ccccc21
InChIInChI=1S/C35H50N6O/c1-41(2,3)29-11-25-40-33-15-6-7-16-34(33)42-35(40)17-8-12-30-18-26-39(32-14-5-4-13-31(30)32)24-10-23-38-27-21-36-19-9-20-37-22-28-38/h4-8,12-18,26,36-37H,9-11,19-25,27-29H2,1-3H3/q+2
InChIKeyUZCGLKYKWTZCKG-UHFFFAOYSA-N
XLogP4.25
TPSA43.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.83
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[2-[3-[1-[3-(1,4,7-triazecan-4-yl)propyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propyl]azanium?
The IUPAC name of trimethyl-[3-[2-[3-[1-[3-(1,4,7-triazecan-4-yl)propyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propyl]azanium (CID 58675745) is trimethyl-[3-[2-[3-[1-[3-(1,4,7-triazecan-4-yl)propyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propyl]azanium.
What is the SMILES notation for trimethyl-[3-[2-[3-[1-[3-(1,4,7-triazecan-4-yl)propyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propyl]azanium?
The canonical SMILES for trimethyl-[3-[2-[3-[1-[3-(1,4,7-triazecan-4-yl)propyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propyl]azanium is C[N+](C)(C)CCCN1C(=CC=Cc2cc[n+](CCCN3CCNCCCNCC3)c3ccccc23)Oc2ccccc21.
What is the InChIKey of trimethyl-[3-[2-[3-[1-[3-(1,4,7-triazecan-4-yl)propyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propyl]azanium?
The InChIKey is UZCGLKYKWTZCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N6O/c1-41(2,3)29-11-25-40-33-15-6-7-16-34(33)42-35(40)17-8-12-30-18-26-39(32-14-5-4-13-31(30)32)24-10-23-38-27-21-36-19-9-20-37-22-28-38/h4-8,12-18,26,36-37H,9-11,19-25,27-29H2,1-3H3/q+2.
What are the key properties of trimethyl-[3-[2-[3-[1-[3-(1,4,7-triazecan-4-yl)propyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propyl]azanium?
trimethyl-[3-[2-[3-[1-[3-(1,4,7-triazecan-4-yl)propyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propyl]azanium has a molecular weight of 570.83 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[2-[3-[1-[3-(1,4,7-triazecan-4-yl)propyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propyl]azanium is sourced from PubChem (CID 58675745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).