(2,4,5,6,7,8-hexahydroxycyclodecyl) N-[3-[(2,3,5-triiodobenzoyl)amino]propyl]carbamate

C21H29I3N2O9 — CID 138690347

IUPAC(2,4,5,6,7,8-hexahydroxycyclodecyl) N-[3-[(2,3,5-triiodobenzoyl)amino]propyl]carbamate
SMILESO=C(NCCCNC(=O)c1cc(I)cc(I)c1I)OC1CCC(O)C(O)C(O)C(O)C(O)CC1O
InChIInChI=1S/C21H29I3N2O9/c22-9-6-10(16(24)11(23)7-9)20(33)25-4-1-5-26-21(34)35-15-3-2-12(27)17(30)19(32)18(31)14(29)8-13(15)28/h6-7,12-15,17-19,27-32H,1-5,8H2,(H,25,33)(H,26,34)
InChIKeyOGBRSPYPGSHIEC-UHFFFAOYSA-N
MW834.18 g/mol
LogP0.06
Rot. Bonds6

About (2,4,5,6,7,8-hexahydroxycyclodecyl) N-[3-[(2,3,5-triiodobenzoyl)amino]propyl]carbamate

(2,4,5,6,7,8-hexahydroxycyclodecyl) N-[3-[(2,3,5-triiodobenzoyl)amino]propyl]carbamate (PubChem CID 138690347) has the molecular formula C21H29I3N2O9 and a molecular weight of 834.18 g/mol. Its IUPAC name is (2,4,5,6,7,8-hexahydroxycyclodecyl) N-[3-[(2,3,5-triiodobenzoyl)amino]propyl]carbamate.

Molecular Properties

Compound Name(2,4,5,6,7,8-hexahydroxycyclodecyl) N-[3-[(2,3,5-triiodobenzoyl)amino]propyl]carbamate
PubChem CID138690347
Molecular FormulaC21H29I3N2O9
Molecular Weight834.18 g/mol
Exact Mass833.90
IUPAC Name(2,4,5,6,7,8-hexahydroxycyclodecyl) N-[3-[(2,3,5-triiodobenzoyl)amino]propyl]carbamate
SMILESO=C(NCCCNC(=O)c1cc(I)cc(I)c1I)OC1CCC(O)C(O)C(O)C(O)C(O)CC1O
InChIInChI=1S/C21H29I3N2O9/c22-9-6-10(16(24)11(23)7-9)20(33)25-4-1-5-26-21(34)35-15-3-2-12(27)17(30)19(32)18(31)14(29)8-13(15)28/h6-7,12-15,17-19,27-32H,1-5,8H2,(H,25,33)(H,26,34)
InChIKeyOGBRSPYPGSHIEC-UHFFFAOYSA-N
XLogP0.06
TPSA188.81 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.18
LogP ≤ 50.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,3,5-triiodo-N-propylbenzamide
CID 54149296
(2,3,4,5,6,7,8-heptahydroxycyclononyl) N-(3-aminopropyl)carbamate
CID 138690335
1-fluoroethyl 7-[(2,3,5-triiodobenzoyl)amino]heptanoate
CID 159107261
N-cyclopentyl-2,3,5-triiodobenzamide
CID 60631264
2,3,5-triiodobenzohydrazide
CID 15515243
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate
CID 146366055
2,3,5-triiodo-N-prop-2-enylbenzamide
CID 4551510
N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2,3,5-triiodobenzamide
CID 65120111
(2,3,4,5,6,7,8-heptahydroxycyclononyl) (2,3,5-triiodophenyl)methyl carbonate
CID 146232066
1-azoniabicyclo[2.2.2]octan-3-yl 2,3,5-triiodobenzoate
CID 155784628
1,1-difluoro-2-oxo-7-[(2,3,5-triiodobenzoyl)amino]heptane-1-sulfonate
CID 164728151
2-(methylamino)ethyl 2,3,5-triiodobenzoate
CID 146366052

Frequently Asked Questions

What is the IUPAC name of (2,4,5,6,7,8-hexahydroxycyclodecyl) N-[3-[(2,3,5-triiodobenzoyl)amino]propyl]carbamate?
The IUPAC name of (2,4,5,6,7,8-hexahydroxycyclodecyl) N-[3-[(2,3,5-triiodobenzoyl)amino]propyl]carbamate (CID 138690347) is (2,4,5,6,7,8-hexahydroxycyclodecyl) N-[3-[(2,3,5-triiodobenzoyl)amino]propyl]carbamate.
What is the SMILES notation for (2,4,5,6,7,8-hexahydroxycyclodecyl) N-[3-[(2,3,5-triiodobenzoyl)amino]propyl]carbamate?
The canonical SMILES for (2,4,5,6,7,8-hexahydroxycyclodecyl) N-[3-[(2,3,5-triiodobenzoyl)amino]propyl]carbamate is O=C(NCCCNC(=O)c1cc(I)cc(I)c1I)OC1CCC(O)C(O)C(O)C(O)C(O)CC1O.
What is the InChIKey of (2,4,5,6,7,8-hexahydroxycyclodecyl) N-[3-[(2,3,5-triiodobenzoyl)amino]propyl]carbamate?
The InChIKey is OGBRSPYPGSHIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29I3N2O9/c22-9-6-10(16(24)11(23)7-9)20(33)25-4-1-5-26-21(34)35-15-3-2-12(27)17(30)19(32)18(31)14(29)8-13(15)28/h6-7,12-15,17-19,27-32H,1-5,8H2,(H,25,33)(H,26,34).
What are the key properties of (2,4,5,6,7,8-hexahydroxycyclodecyl) N-[3-[(2,3,5-triiodobenzoyl)amino]propyl]carbamate?
(2,4,5,6,7,8-hexahydroxycyclodecyl) N-[3-[(2,3,5-triiodobenzoyl)amino]propyl]carbamate has a molecular weight of 834.18 g/mol, XLogP of 0.06, 6 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5,6,7,8-hexahydroxycyclodecyl) N-[3-[(2,3,5-triiodobenzoyl)amino]propyl]carbamate is sourced from PubChem (CID 138690347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).