3-[[6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-5-yl]oxy]propyl-dimethyl-[2-(oxan-2-yloxy)ethyl]azanium iodide

C26H42IN3O6S — CID 156777403

IUPAC3-[[6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-5-yl]oxy]propyl-dimethyl-[2-(oxan-2-yloxy)ethyl]azanium iodide
SMILESCOc1cc2sc(CNC(=O)OC(C)(C)C)nc2cc1OCCC[N+](C)(C)CCOC1CCCCO1.[I-]
InChIInChI=1S/C26H41N3O6S.HI/c1-26(2,3)35-25(30)27-18-23-28-19-16-21(20(31-6)17-22(19)36-23)32-14-9-11-29(4,5)12-15-34-24-10-7-8-13-33-24;/h16-17,24H,7-15,18H2,1-6H3;1H
InChIKeyGSVVSPJAZZUINS-UHFFFAOYSA-N
MW651.61 g/mol
LogP1.72
Rot. Bonds12

About 3-[[6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-5-yl]oxy]propyl-dimethyl-[2-(oxan-2-yloxy)ethyl]azanium iodide

3-[[6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-5-yl]oxy]propyl-dimethyl-[2-(oxan-2-yloxy)ethyl]azanium iodide (PubChem CID 156777403) has the molecular formula C26H42IN3O6S and a molecular weight of 651.61 g/mol. Its IUPAC name is 3-[[6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-5-yl]oxy]propyl-dimethyl-[2-(oxan-2-yloxy)ethyl]azanium iodide.

Molecular Properties

Compound Name3-[[6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-5-yl]oxy]propyl-dimethyl-[2-(oxan-2-yloxy)ethyl]azanium iodide
PubChem CID156777403
Molecular FormulaC26H42IN3O6S
Molecular Weight651.61 g/mol
Exact Mass651.18
IUPAC Name3-[[6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-5-yl]oxy]propyl-dimethyl-[2-(oxan-2-yloxy)ethyl]azanium iodide
SMILESCOc1cc2sc(CNC(=O)OC(C)(C)C)nc2cc1OCCC[N+](C)(C)CCOC1CCCCO1.[I-]
InChIInChI=1S/C26H41N3O6S.HI/c1-26(2,3)35-25(30)27-18-23-28-19-16-21(20(31-6)17-22(19)36-23)32-14-9-11-29(4,5)12-15-34-24-10-7-8-13-33-24;/h16-17,24H,7-15,18H2,1-6H3;1H
InChIKeyGSVVSPJAZZUINS-UHFFFAOYSA-N
XLogP1.72
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.61
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-5-yl]oxy]propyl-dimethyl-[2-(oxan-2-yloxy)ethyl]azanium iodide with MolForge

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Related Compounds

tert-butyl-[[6-methoxy-5-[3-[methyl-[2-(oxan-2-yloxy)ethyl]amino]propoxy]-1,3-benzothiazol-2-yl]methyl]carbamic acid
CID 175156621
tert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate
CID 135336645
methyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 126507881
tert-butyl N-[6-[[3-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]oxy]hexyl]carbamate;2-chloro-3-[2-(oxan-2-yloxy)ethoxy]pyridine
CID 160607731
2-[2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl-trimethylazanium bromide
CID 10549988
tert-butyl N-(2-cyclohexyl-5-methoxy-1,3-benzothiazol-6-yl)carbamate
CID 164568151
methyl 3,5-bis[3-[[3,5-bis[3-(oxan-2-yloxy)propoxy]benzoyl]amino]propoxy]benzoate
CID 10677722
bis[8-(oxan-2-yloxy)octyl] 5-[(2-methylpropan-2-yl)oxycarbonylamino]benzene-1,3-dicarboxylate
CID 10941543
methyl 2-amino-4-methoxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 164580250
(2S)-2-[3-(2-methoxyphenoxy)propoxy]oxane
CID 100761288
[2-fluoro-3-[6-methoxy-7-[2-(oxan-2-yloxy)ethoxy]quinazolin-4-yl]oxyphenyl] acetate
CID 123631011
methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837

Frequently Asked Questions

What is the IUPAC name of 3-[[6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-5-yl]oxy]propyl-dimethyl-[2-(oxan-2-yloxy)ethyl]azanium iodide?
The IUPAC name of 3-[[6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-5-yl]oxy]propyl-dimethyl-[2-(oxan-2-yloxy)ethyl]azanium iodide (CID 156777403) is 3-[[6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-5-yl]oxy]propyl-dimethyl-[2-(oxan-2-yloxy)ethyl]azanium iodide.
What is the SMILES notation for 3-[[6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-5-yl]oxy]propyl-dimethyl-[2-(oxan-2-yloxy)ethyl]azanium iodide?
The canonical SMILES for 3-[[6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-5-yl]oxy]propyl-dimethyl-[2-(oxan-2-yloxy)ethyl]azanium iodide is COc1cc2sc(CNC(=O)OC(C)(C)C)nc2cc1OCCC[N+](C)(C)CCOC1CCCCO1.[I-].
What is the InChIKey of 3-[[6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-5-yl]oxy]propyl-dimethyl-[2-(oxan-2-yloxy)ethyl]azanium iodide?
The InChIKey is GSVVSPJAZZUINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O6S.HI/c1-26(2,3)35-25(30)27-18-23-28-19-16-21(20(31-6)17-22(19)36-23)32-14-9-11-29(4,5)12-15-34-24-10-7-8-13-33-24;/h16-17,24H,7-15,18H2,1-6H3;1H.
What are the key properties of 3-[[6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-5-yl]oxy]propyl-dimethyl-[2-(oxan-2-yloxy)ethyl]azanium iodide?
3-[[6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-5-yl]oxy]propyl-dimethyl-[2-(oxan-2-yloxy)ethyl]azanium iodide has a molecular weight of 651.61 g/mol, XLogP of 1.72, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-5-yl]oxy]propyl-dimethyl-[2-(oxan-2-yloxy)ethyl]azanium iodide is sourced from PubChem (CID 156777403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).