tert-butyl-(carboxymethyl)-[3-[3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azaniumyl]propyl-[4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-2-yl]amino]propyl]-methylazanium

C41H59N5O4S+2 — CID 164702618

IUPACtert-butyl-(carboxymethyl)-[3-[3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azaniumyl]propyl-[4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-2-yl]amino]propyl]-methylazanium
SMILESCC(C)(C)OC(=O)C[N+](C)(C)CCCN(CCC[N+](C)(CC(=O)O)C(C)(C)C)c1cc(/C=C2\Sc3cccc4c3N2CCC4)c2ccccc2n1
InChIInChI=1S/C41H58N5O4S/c1-40(2,3)46(9,28-37(47)48)25-15-22-43(21-14-24-45(7,8)29-38(49)50-41(4,5)6)35-26-31(32-18-10-11-19-33(32)42-35)27-36-44-23-13-17-30-16-12-20-34(51-36)39(30)44/h10-12,16,18-20,26-27H,13-15,17,21-25,28-29H2,1-9H3/q+1/p+1/b36-27-
InChIKeyLKYWUDATPLRAOX-RLANJUCJSA-O
MW718.02 g/mol
LogP7.43
Rot. Bonds14

About tert-butyl-(carboxymethyl)-[3-[3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azaniumyl]propyl-[4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-2-yl]amino]propyl]-methylazanium

tert-butyl-(carboxymethyl)-[3-[3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azaniumyl]propyl-[4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-2-yl]amino]propyl]-methylazanium (PubChem CID 164702618) has the molecular formula C41H59N5O4S+2 and a molecular weight of 718.02 g/mol. Its IUPAC name is tert-butyl-(carboxymethyl)-[3-[3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azaniumyl]propyl-[4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-2-yl]amino]propyl]-methylazanium.

Molecular Properties

Compound Nametert-butyl-(carboxymethyl)-[3-[3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azaniumyl]propyl-[4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-2-yl]amino]propyl]-methylazanium
PubChem CID164702618
Molecular FormulaC41H59N5O4S+2
Molecular Weight718.02 g/mol
Exact Mass717.43
IUPAC Nametert-butyl-(carboxymethyl)-[3-[3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azaniumyl]propyl-[4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-2-yl]amino]propyl]-methylazanium
SMILESCC(C)(C)OC(=O)C[N+](C)(C)CCCN(CCC[N+](C)(CC(=O)O)C(C)(C)C)c1cc(/C=C2\Sc3cccc4c3N2CCC4)c2ccccc2n1
InChIInChI=1S/C41H58N5O4S/c1-40(2,3)46(9,28-37(47)48)25-15-22-43(21-14-24-45(7,8)29-38(49)50-41(4,5)6)35-26-31(32-18-10-11-19-33(32)42-35)27-36-44-23-13-17-30-16-12-20-34(51-36)39(30)44/h10-12,16,18-20,26-27H,13-15,17,21-25,28-29H2,1-9H3/q+1/p+1/b36-27-
InChIKeyLKYWUDATPLRAOX-RLANJUCJSA-O
XLogP7.43
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.02
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl-(carboxymethyl)-[3-[3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azaniumyl]propyl-[4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-2-yl]amino]propyl]-methylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-(carboxymethyl)-[3-[3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azaniumyl]propyl-[4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-2-yl]amino]propyl]-methylazanium?
The IUPAC name of tert-butyl-(carboxymethyl)-[3-[3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azaniumyl]propyl-[4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-2-yl]amino]propyl]-methylazanium (CID 164702618) is tert-butyl-(carboxymethyl)-[3-[3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azaniumyl]propyl-[4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-2-yl]amino]propyl]-methylazanium.
What is the SMILES notation for tert-butyl-(carboxymethyl)-[3-[3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azaniumyl]propyl-[4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-2-yl]amino]propyl]-methylazanium?
The canonical SMILES for tert-butyl-(carboxymethyl)-[3-[3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azaniumyl]propyl-[4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-2-yl]amino]propyl]-methylazanium is CC(C)(C)OC(=O)C[N+](C)(C)CCCN(CCC[N+](C)(CC(=O)O)C(C)(C)C)c1cc(/C=C2\Sc3cccc4c3N2CCC4)c2ccccc2n1.
What is the InChIKey of tert-butyl-(carboxymethyl)-[3-[3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azaniumyl]propyl-[4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-2-yl]amino]propyl]-methylazanium?
The InChIKey is LKYWUDATPLRAOX-RLANJUCJSA-O. The full InChI is InChI=1S/C41H58N5O4S/c1-40(2,3)46(9,28-37(47)48)25-15-22-43(21-14-24-45(7,8)29-38(49)50-41(4,5)6)35-26-31(32-18-10-11-19-33(32)42-35)27-36-44-23-13-17-30-16-12-20-34(51-36)39(30)44/h10-12,16,18-20,26-27H,13-15,17,21-25,28-29H2,1-9H3/q+1/p+1/b36-27-.
What are the key properties of tert-butyl-(carboxymethyl)-[3-[3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azaniumyl]propyl-[4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-2-yl]amino]propyl]-methylazanium?
tert-butyl-(carboxymethyl)-[3-[3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azaniumyl]propyl-[4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-2-yl]amino]propyl]-methylazanium has a molecular weight of 718.02 g/mol, XLogP of 7.43, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(carboxymethyl)-[3-[3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azaniumyl]propyl-[4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-2-yl]amino]propyl]-methylazanium is sourced from PubChem (CID 164702618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).