6-iodo-3,6,10,10-tetramethyl-4,5,7,8,9,11-hexahydrocyclodeca[d]triazole

C14H24IN3 — CID 155417997

IUPAC6-iodo-3,6,10,10-tetramethyl-4,5,7,8,9,11-hexahydrocyclodeca[d]triazole
SMILESCn1nnc2c1CCC(C)(I)CCCC(C)(C)C2
InChIInChI=1S/C14H24IN3/c1-13(2)7-5-8-14(3,15)9-6-12-11(10-13)16-17-18(12)4/h5-10H2,1-4H3
InChIKeyZWOXCUPKTCIPOZ-UHFFFAOYSA-N
MW361.27 g/mol
LogP3.69
Rot. Bonds

About 6-iodo-3,6,10,10-tetramethyl-4,5,7,8,9,11-hexahydrocyclodeca[d]triazole

6-iodo-3,6,10,10-tetramethyl-4,5,7,8,9,11-hexahydrocyclodeca[d]triazole (PubChem CID 155417997) has the molecular formula C14H24IN3 and a molecular weight of 361.27 g/mol. Its IUPAC name is 6-iodo-3,6,10,10-tetramethyl-4,5,7,8,9,11-hexahydrocyclodeca[d]triazole.

Molecular Properties

Compound Name6-iodo-3,6,10,10-tetramethyl-4,5,7,8,9,11-hexahydrocyclodeca[d]triazole
PubChem CID155417997
Molecular FormulaC14H24IN3
Molecular Weight361.27 g/mol
Exact Mass361.10
IUPAC Name6-iodo-3,6,10,10-tetramethyl-4,5,7,8,9,11-hexahydrocyclodeca[d]triazole
SMILESCn1nnc2c1CCC(C)(I)CCCC(C)(C)C2
InChIInChI=1S/C14H24IN3/c1-13(2)7-5-8-14(3,15)9-6-12-11(10-13)16-17-18(12)4/h5-10H2,1-4H3
InChIKeyZWOXCUPKTCIPOZ-UHFFFAOYSA-N
XLogP3.69
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-3,6,10,10-tetramethyl-4,5,7,8,9,11-hexahydrocyclodeca[d]triazole?
The IUPAC name of 6-iodo-3,6,10,10-tetramethyl-4,5,7,8,9,11-hexahydrocyclodeca[d]triazole (CID 155417997) is 6-iodo-3,6,10,10-tetramethyl-4,5,7,8,9,11-hexahydrocyclodeca[d]triazole.
What is the SMILES notation for 6-iodo-3,6,10,10-tetramethyl-4,5,7,8,9,11-hexahydrocyclodeca[d]triazole?
The canonical SMILES for 6-iodo-3,6,10,10-tetramethyl-4,5,7,8,9,11-hexahydrocyclodeca[d]triazole is Cn1nnc2c1CCC(C)(I)CCCC(C)(C)C2.
What is the InChIKey of 6-iodo-3,6,10,10-tetramethyl-4,5,7,8,9,11-hexahydrocyclodeca[d]triazole?
The InChIKey is ZWOXCUPKTCIPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24IN3/c1-13(2)7-5-8-14(3,15)9-6-12-11(10-13)16-17-18(12)4/h5-10H2,1-4H3.
What are the key properties of 6-iodo-3,6,10,10-tetramethyl-4,5,7,8,9,11-hexahydrocyclodeca[d]triazole?
6-iodo-3,6,10,10-tetramethyl-4,5,7,8,9,11-hexahydrocyclodeca[d]triazole has a molecular weight of 361.27 g/mol, XLogP of 3.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3,6,10,10-tetramethyl-4,5,7,8,9,11-hexahydrocyclodeca[d]triazole is sourced from PubChem (CID 155417997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).