(2-methylpropan-2-yl)oxycarbonyl-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]azanium

C18H23I3NO4+ — CID 155784693

IUPAC(2-methylpropan-2-yl)oxycarbonyl-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]azanium
SMILESCC(C)(C)OC(=O)[NH2+]C1CCC(C(=O)Oc2c(I)cc(I)cc2I)CC1
InChIInChI=1S/C18H22I3NO4/c1-18(2,3)26-17(24)22-12-6-4-10(5-7-12)16(23)25-15-13(20)8-11(19)9-14(15)21/h8-10,12H,4-7H2,1-3H3,(H,22,24)/p+1
InChIKeyXGGGJQXAHBNUNK-UHFFFAOYSA-O
MW698.10 g/mol
LogP4.46
Rot. Bonds3

About (2-methylpropan-2-yl)oxycarbonyl-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]azanium

(2-methylpropan-2-yl)oxycarbonyl-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]azanium (PubChem CID 155784693) has the molecular formula C18H23I3NO4+ and a molecular weight of 698.10 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxycarbonyl-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]azanium.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxycarbonyl-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]azanium
PubChem CID155784693
Molecular FormulaC18H23I3NO4+
Molecular Weight698.10 g/mol
Exact Mass697.88
IUPAC Name(2-methylpropan-2-yl)oxycarbonyl-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]azanium
SMILESCC(C)(C)OC(=O)[NH2+]C1CCC(C(=O)Oc2c(I)cc(I)cc2I)CC1
InChIInChI=1S/C18H22I3NO4/c1-18(2,3)26-17(24)22-12-6-4-10(5-7-12)16(23)25-15-13(20)8-11(19)9-14(15)21/h8-10,12H,4-7H2,1-3H3,(H,22,24)/p+1
InChIKeyXGGGJQXAHBNUNK-UHFFFAOYSA-O
XLogP4.46
TPSA69.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.10
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-triiodophenyl) piperidin-1-ium-4-carboxylate
CID 155784751
2,6-diiodo-4-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonic acid
CID 177131377
2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134243258
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl (2,6-diiodo-4-methylphenyl) carbonate
CID 171737175
4-O-(2-piperidin-4-ylpropan-2-yl) 1-O-(2,4,6-triiodophenyl) butanedioate
CID 154609212
(2,4,6-triiodophenyl) 3-cyclopentylpropanoate
CID 15222634
2-O-butyl 3-O-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 174270932
(2,6-ditert-butyl-4-methylphenyl) cyclopentanecarboxylate
CID 15190815
16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 176589365
1-O-tert-butyl 4-O-(2,3,4,5-tetrafluorophenyl) piperidine-1,4-dicarboxylate
CID 87996475
tert-butyl 4-methylcyclohexane-1-carboxylate
CID 59152157

Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxycarbonyl-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]azanium?
The IUPAC name of (2-methylpropan-2-yl)oxycarbonyl-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]azanium (CID 155784693) is (2-methylpropan-2-yl)oxycarbonyl-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]azanium.
What is the SMILES notation for (2-methylpropan-2-yl)oxycarbonyl-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]azanium?
The canonical SMILES for (2-methylpropan-2-yl)oxycarbonyl-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]azanium is CC(C)(C)OC(=O)[NH2+]C1CCC(C(=O)Oc2c(I)cc(I)cc2I)CC1.
What is the InChIKey of (2-methylpropan-2-yl)oxycarbonyl-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]azanium?
The InChIKey is XGGGJQXAHBNUNK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22I3NO4/c1-18(2,3)26-17(24)22-12-6-4-10(5-7-12)16(23)25-15-13(20)8-11(19)9-14(15)21/h8-10,12H,4-7H2,1-3H3,(H,22,24)/p+1.
What are the key properties of (2-methylpropan-2-yl)oxycarbonyl-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]azanium?
(2-methylpropan-2-yl)oxycarbonyl-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]azanium has a molecular weight of 698.10 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxycarbonyl-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]azanium is sourced from PubChem (CID 155784693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).