3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate

C26H30I6N2O8 — CID 87617335

IUPAC3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate
SMILESNc1c(I)cc(I)c(C(=O)OCCCOCCOCCOCCOCCCOC(=O)c2c(I)cc(I)c(N)c2I)c1I
InChIInChI=1S/C26H30I6N2O8/c27-15-13-17(29)23(33)21(31)19(15)25(35)41-5-1-3-37-7-9-39-11-12-40-10-8-38-4-2-6-42-26(36)20-16(28)14-18(30)24(34)22(20)32/h13-14H,1-12,33-34H2
InChIKeyBATVKMHZSRIQPM-UHFFFAOYSA-N
MW1259.96 g/mol
LogP6.34
Rot. Bonds19

About 3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate

3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate (PubChem CID 87617335) has the molecular formula C26H30I6N2O8 and a molecular weight of 1259.96 g/mol. Its IUPAC name is 3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate.

Molecular Properties

Compound Name3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate
PubChem CID87617335
Molecular FormulaC26H30I6N2O8
Molecular Weight1259.96 g/mol
Exact Mass1259.63
IUPAC Name3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate
SMILESNc1c(I)cc(I)c(C(=O)OCCCOCCOCCOCCOCCCOC(=O)c2c(I)cc(I)c(N)c2I)c1I
InChIInChI=1S/C26H30I6N2O8/c27-15-13-17(29)23(33)21(31)19(15)25(35)41-5-1-3-37-7-9-39-11-12-40-10-8-38-4-2-6-42-26(36)20-16(28)14-18(30)24(34)22(20)32/h13-14H,1-12,33-34H2
InChIKeyBATVKMHZSRIQPM-UHFFFAOYSA-N
XLogP6.34
TPSA141.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001259.96
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(acetamidomethyl)-5-[[9-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-9-oxononanoyl]amino]-2,4,6-triiodobenzoic acid;3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate
CID 87617334
(2-ethoxy-2-oxoethyl) 3-amino-2,4,6-triiodobenzoate
CID 23199705
3-(2-methoxyethoxy)propyl 2-amino-5-iodobenzoate
CID 103403140
3-amino-N-(2-aminoethyl)-2,4,6-triiodobenzamide
CID 22102040
dimethyl 2-[[2-(3-amino-2,4,6-triiodobenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 3405668
butoxymethyl 3-acetamido-2,4,6-triiodobenzoate
CID 20548180
3-(2-methoxyethoxy)propyl 2-amino-3,5-dimethylbenzoate
CID 103403066
bis[(Z)-octadec-9-enyl] 3,4,6-triiodobenzene-1,2-dicarboxylate
CID 10034051
3-(2-methoxyethoxy)propyl 4-amino-3-bromobenzoate
CID 103403309
(3-amino-2,4,6-triiodophenyl)methyl hexyl carbonate
CID 3042618
1-O-(3-ethoxypropyl) 3-O-pentan-3-yl 5-iodobenzene-1,3-dicarboxylate
CID 125479784
3-(2-methoxyethoxy)propyl 4-amino-2-methylbenzoate
CID 103403389

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate?
The IUPAC name of 3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate (CID 87617335) is 3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate.
What is the SMILES notation for 3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate?
The canonical SMILES for 3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate is Nc1c(I)cc(I)c(C(=O)OCCCOCCOCCOCCOCCCOC(=O)c2c(I)cc(I)c(N)c2I)c1I.
What is the InChIKey of 3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate?
The InChIKey is BATVKMHZSRIQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30I6N2O8/c27-15-13-17(29)23(33)21(31)19(15)25(35)41-5-1-3-37-7-9-39-11-12-40-10-8-38-4-2-6-42-26(36)20-16(28)14-18(30)24(34)22(20)32/h13-14H,1-12,33-34H2.
What are the key properties of 3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate?
3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate has a molecular weight of 1259.96 g/mol, XLogP of 6.34, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate is sourced from PubChem (CID 87617335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).