[3-[[[(Z)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-(4-methoxyphenyl)iodanium

C30H41IN5O6+ — CID 140897607

IUPAC[3-[[[(Z)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-(4-methoxyphenyl)iodanium
SMILESCOc1ccc([I+]c2cccc(CN(C(=O)OC(C)(C)C)/C(=N\C(=O)OC(C)(C)C)N3CN(C)C(=O)N(C)C3)c2)cc1
InChIInChI=1S/C30H41IN5O6/c1-29(2,3)41-26(37)32-25(35-19-33(7)27(38)34(8)20-35)36(28(39)42-30(4,5)6)18-21-11-10-12-23(17-21)31-22-13-15-24(40-9)16-14-22/h10-17H,18-20H2,1-9H3/q+1/b32-25-
InChIKeyGLXRUPMPSAQMHB-MKCFTUBBSA-N
MW694.59 g/mol
LogP2.07
Rot. Bonds5

About [3-[[[(Z)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-(4-methoxyphenyl)iodanium

[3-[[[(Z)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-(4-methoxyphenyl)iodanium (PubChem CID 140897607) has the molecular formula C30H41IN5O6+ and a molecular weight of 694.59 g/mol. Its IUPAC name is [3-[[[(Z)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-(4-methoxyphenyl)iodanium.

Molecular Properties

Compound Name[3-[[[(Z)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-(4-methoxyphenyl)iodanium
PubChem CID140897607
Molecular FormulaC30H41IN5O6+
Molecular Weight694.59 g/mol
Exact Mass694.21
IUPAC Name[3-[[[(Z)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-(4-methoxyphenyl)iodanium
SMILESCOc1ccc([I+]c2cccc(CN(C(=O)OC(C)(C)C)/C(=N\C(=O)OC(C)(C)C)N3CN(C)C(=O)N(C)C3)c2)cc1
InChIInChI=1S/C30H41IN5O6/c1-29(2,3)41-26(37)32-25(35-19-33(7)27(38)34(8)20-35)36(28(39)42-30(4,5)6)18-21-11-10-12-23(17-21)31-22-13-15-24(40-9)16-14-22/h10-17H,18-20H2,1-9H3/q+1/b32-25-
InChIKeyGLXRUPMPSAQMHB-MKCFTUBBSA-N
XLogP2.07
TPSA104.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.59
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[[(Z)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-(4-methoxyphenyl)iodanium?
The IUPAC name of [3-[[[(Z)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-(4-methoxyphenyl)iodanium (CID 140897607) is [3-[[[(Z)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-(4-methoxyphenyl)iodanium.
What is the SMILES notation for [3-[[[(Z)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-(4-methoxyphenyl)iodanium?
The canonical SMILES for [3-[[[(Z)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-(4-methoxyphenyl)iodanium is COc1ccc([I+]c2cccc(CN(C(=O)OC(C)(C)C)/C(=N\C(=O)OC(C)(C)C)N3CN(C)C(=O)N(C)C3)c2)cc1.
What is the InChIKey of [3-[[[(Z)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-(4-methoxyphenyl)iodanium?
The InChIKey is GLXRUPMPSAQMHB-MKCFTUBBSA-N. The full InChI is InChI=1S/C30H41IN5O6/c1-29(2,3)41-26(37)32-25(35-19-33(7)27(38)34(8)20-35)36(28(39)42-30(4,5)6)18-21-11-10-12-23(17-21)31-22-13-15-24(40-9)16-14-22/h10-17H,18-20H2,1-9H3/q+1/b32-25-.
What are the key properties of [3-[[[(Z)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-(4-methoxyphenyl)iodanium?
[3-[[[(Z)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-(4-methoxyphenyl)iodanium has a molecular weight of 694.59 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[(Z)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-(4-methoxyphenyl)iodanium is sourced from PubChem (CID 140897607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).