3-hydroxypropyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate

C24H36I3N3O13 — CID 89185880

IUPAC3-hydroxypropyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate
SMILESO=C(Nc1c(I)c(C(=O)N(CC(O)CO)CC(O)CO)c(I)c(C(=O)N(CC(O)CO)CC(O)CO)c1I)OCCCO
InChIInChI=1S/C24H36I3N3O13/c25-18-16(22(40)29(4-12(36)8-32)5-13(37)9-33)19(26)21(28-24(42)43-3-1-2-31)20(27)17(18)23(41)30(6-14(38)10-34)7-15(39)11-35/h12-15,31-39H,1-11H2,(H,28,42)
InChIKeyLXDMDCUISLMAJK-UHFFFAOYSA-N
MW955.27 g/mol
LogP-2.27
Rot. Bonds18

About 3-hydroxypropyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate

3-hydroxypropyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate (PubChem CID 89185880) has the molecular formula C24H36I3N3O13 and a molecular weight of 955.27 g/mol. Its IUPAC name is 3-hydroxypropyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate.

Molecular Properties

Compound Name3-hydroxypropyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate
PubChem CID89185880
Molecular FormulaC24H36I3N3O13
Molecular Weight955.27 g/mol
Exact Mass954.94
IUPAC Name3-hydroxypropyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate
SMILESO=C(Nc1c(I)c(C(=O)N(CC(O)CO)CC(O)CO)c(I)c(C(=O)N(CC(O)CO)CC(O)CO)c1I)OCCCO
InChIInChI=1S/C24H36I3N3O13/c25-18-16(22(40)29(4-12(36)8-32)5-13(37)9-33)19(26)21(28-24(42)43-3-1-2-31)20(27)17(18)23(41)30(6-14(38)10-34)7-15(39)11-35/h12-15,31-39H,1-11H2,(H,28,42)
InChIKeyLXDMDCUISLMAJK-UHFFFAOYSA-N
XLogP-2.27
TPSA261.02 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.27
LogP ≤ 5-2.27
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate?
The IUPAC name of 3-hydroxypropyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate (CID 89185880) is 3-hydroxypropyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate.
What is the SMILES notation for 3-hydroxypropyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate?
The canonical SMILES for 3-hydroxypropyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate is O=C(Nc1c(I)c(C(=O)N(CC(O)CO)CC(O)CO)c(I)c(C(=O)N(CC(O)CO)CC(O)CO)c1I)OCCCO.
What is the InChIKey of 3-hydroxypropyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate?
The InChIKey is LXDMDCUISLMAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36I3N3O13/c25-18-16(22(40)29(4-12(36)8-32)5-13(37)9-33)19(26)21(28-24(42)43-3-1-2-31)20(27)17(18)23(41)30(6-14(38)10-34)7-15(39)11-35/h12-15,31-39H,1-11H2,(H,28,42).
What are the key properties of 3-hydroxypropyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate?
3-hydroxypropyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate has a molecular weight of 955.27 g/mol, XLogP of -2.27, 18 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate is sourced from PubChem (CID 89185880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).