4-[1-[6-[[1-ethoxy-3-(iodomethoxy)propan-2-yl]amino]-6-oxohexyl]triazol-4-yl]butanoyl iodide

C18H30I2N4O4 — CID 170373472

IUPAC4-[1-[6-[[1-ethoxy-3-(iodomethoxy)propan-2-yl]amino]-6-oxohexyl]triazol-4-yl]butanoyl iodide
SMILESCCOCC(COCI)NC(=O)CCCCCn1cc(CCCC(=O)I)nn1
InChIInChI=1S/C18H30I2N4O4/c1-2-27-12-16(13-28-14-19)21-18(26)9-4-3-5-10-24-11-15(22-23-24)7-6-8-17(20)25/h11,16H,2-10,12-14H2,1H3,(H,21,26)
InChIKeyURIPELQCYSKXGQ-UHFFFAOYSA-N
MW620.27 g/mol
LogP3.05
Rot. Bonds17

About 4-[1-[6-[[1-ethoxy-3-(iodomethoxy)propan-2-yl]amino]-6-oxohexyl]triazol-4-yl]butanoyl iodide

4-[1-[6-[[1-ethoxy-3-(iodomethoxy)propan-2-yl]amino]-6-oxohexyl]triazol-4-yl]butanoyl iodide (PubChem CID 170373472) has the molecular formula C18H30I2N4O4 and a molecular weight of 620.27 g/mol. Its IUPAC name is 4-[1-[6-[[1-ethoxy-3-(iodomethoxy)propan-2-yl]amino]-6-oxohexyl]triazol-4-yl]butanoyl iodide.

Molecular Properties

Compound Name4-[1-[6-[[1-ethoxy-3-(iodomethoxy)propan-2-yl]amino]-6-oxohexyl]triazol-4-yl]butanoyl iodide
PubChem CID170373472
Molecular FormulaC18H30I2N4O4
Molecular Weight620.27 g/mol
Exact Mass620.04
IUPAC Name4-[1-[6-[[1-ethoxy-3-(iodomethoxy)propan-2-yl]amino]-6-oxohexyl]triazol-4-yl]butanoyl iodide
SMILESCCOCC(COCI)NC(=O)CCCCCn1cc(CCCC(=O)I)nn1
InChIInChI=1S/C18H30I2N4O4/c1-2-27-12-16(13-28-14-19)21-18(26)9-4-3-5-10-24-11-15(22-23-24)7-6-8-17(20)25/h11,16H,2-10,12-14H2,1H3,(H,21,26)
InChIKeyURIPELQCYSKXGQ-UHFFFAOYSA-N
XLogP3.05
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.27
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[1-[6-[[1-ethoxy-3-(iodomethoxy)propan-2-yl]amino]-6-oxohexyl]triazol-4-yl]butanoyl iodide with MolForge

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Related Compounds

N-octan-4-yl-6-[4-(6-pentan-2-yloxyhexyl)triazol-1-yl]hexanamide
CID 155148465
5-[1-(2-ethoxyethyl)triazol-4-yl]pentanoic acid
CID 104538690
4-butyl-1-[4-(2-iodoethoxy)butyl]triazole
CID 177149820
methyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate
CID 170288871
9-(1-propan-2-yltriazol-4-yl)nonanoyl iodide
CID 164864596
1,4-dioctyltriazole
CID 22628762
4-heptyl-1-octyltriazole
CID 146568784
3-(1-dodecyltriazol-4-yl)propanamide
CID 138710438
3-(1-nonyltriazol-4-yl)propanoic acid
CID 107460574
N-(1,4-diethoxybutan-2-yl)heptanamide
CID 166684479
CID 169190126
CID 169190126
3-[1-(9-iodononyl)triazol-4-yl]propan-1-ol
CID 122187945

Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-[[1-ethoxy-3-(iodomethoxy)propan-2-yl]amino]-6-oxohexyl]triazol-4-yl]butanoyl iodide?
The IUPAC name of 4-[1-[6-[[1-ethoxy-3-(iodomethoxy)propan-2-yl]amino]-6-oxohexyl]triazol-4-yl]butanoyl iodide (CID 170373472) is 4-[1-[6-[[1-ethoxy-3-(iodomethoxy)propan-2-yl]amino]-6-oxohexyl]triazol-4-yl]butanoyl iodide.
What is the SMILES notation for 4-[1-[6-[[1-ethoxy-3-(iodomethoxy)propan-2-yl]amino]-6-oxohexyl]triazol-4-yl]butanoyl iodide?
The canonical SMILES for 4-[1-[6-[[1-ethoxy-3-(iodomethoxy)propan-2-yl]amino]-6-oxohexyl]triazol-4-yl]butanoyl iodide is CCOCC(COCI)NC(=O)CCCCCn1cc(CCCC(=O)I)nn1.
What is the InChIKey of 4-[1-[6-[[1-ethoxy-3-(iodomethoxy)propan-2-yl]amino]-6-oxohexyl]triazol-4-yl]butanoyl iodide?
The InChIKey is URIPELQCYSKXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30I2N4O4/c1-2-27-12-16(13-28-14-19)21-18(26)9-4-3-5-10-24-11-15(22-23-24)7-6-8-17(20)25/h11,16H,2-10,12-14H2,1H3,(H,21,26).
What are the key properties of 4-[1-[6-[[1-ethoxy-3-(iodomethoxy)propan-2-yl]amino]-6-oxohexyl]triazol-4-yl]butanoyl iodide?
4-[1-[6-[[1-ethoxy-3-(iodomethoxy)propan-2-yl]amino]-6-oxohexyl]triazol-4-yl]butanoyl iodide has a molecular weight of 620.27 g/mol, XLogP of 3.05, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-[[1-ethoxy-3-(iodomethoxy)propan-2-yl]amino]-6-oxohexyl]triazol-4-yl]butanoyl iodide is sourced from PubChem (CID 170373472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).