1,4,8-triazacyclotetradecane-1,4,8-tricarbonyl chloride

C14H22Cl3N3O3 — CID 59661795

IUPAC1,4,8-triazacyclotetradecane-1,4,8-tricarbonyl chloride
SMILESO=C(Cl)N1CCCCCCN(C(=O)Cl)CCN(C(=O)Cl)CCC1
InChIInChI=1S/C14H22Cl3N3O3/c15-12(21)18-6-3-1-2-4-7-19(13(16)22)10-11-20(14(17)23)9-5-8-18/h1-11H2
InChIKeyJSXGXYTXBUQWEJ-UHFFFAOYSA-N
MW386.71 g/mol
LogP3.93
Rot. Bonds

About 1,4,8-triazacyclotetradecane-1,4,8-tricarbonyl chloride

1,4,8-triazacyclotetradecane-1,4,8-tricarbonyl chloride (PubChem CID 59661795) has the molecular formula C14H22Cl3N3O3 and a molecular weight of 386.71 g/mol. Its IUPAC name is 1,4,8-triazacyclotetradecane-1,4,8-tricarbonyl chloride.

Molecular Properties

Compound Name1,4,8-triazacyclotetradecane-1,4,8-tricarbonyl chloride
PubChem CID59661795
Molecular FormulaC14H22Cl3N3O3
Molecular Weight386.71 g/mol
Exact Mass385.07
IUPAC Name1,4,8-triazacyclotetradecane-1,4,8-tricarbonyl chloride
SMILESO=C(Cl)N1CCCCCCN(C(=O)Cl)CCN(C(=O)Cl)CCC1
InChIInChI=1S/C14H22Cl3N3O3/c15-12(21)18-6-3-1-2-4-7-19(13(16)22)10-11-20(14(17)23)9-5-8-18/h1-11H2
InChIKeyJSXGXYTXBUQWEJ-UHFFFAOYSA-N
XLogP3.93
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.71
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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[2-(azepane-1-carbonyl)cyclopropyl]-(azepan-1-yl)methanone
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piperidine-1-carboselenoate
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1-(azetidin-1-yl)-2-methylpropan-1-one;2-methyl-1-piperidin-1-ylpropan-1-one;2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 163844566
1-(azetidin-1-yl)ethanone
CID 14061673
1,3-bis(azepan-1-yl)propane-1,3-dione
CID 108952660
oxalic acid;piperidine-1-carboxylic acid
CID 158853542
1,4-bis(azepan-1-yl)butane-1,4-dione
CID 5206430
4-(2-methylpropyl)piperazine-1-carbonyl chloride
CID 79887256
(4-methylsulfonylpiperazin-1-yl)-piperidin-1-ylmethanone
CID 113220293

Frequently Asked Questions

What is the IUPAC name of 1,4,8-triazacyclotetradecane-1,4,8-tricarbonyl chloride?
The IUPAC name of 1,4,8-triazacyclotetradecane-1,4,8-tricarbonyl chloride (CID 59661795) is 1,4,8-triazacyclotetradecane-1,4,8-tricarbonyl chloride.
What is the SMILES notation for 1,4,8-triazacyclotetradecane-1,4,8-tricarbonyl chloride?
The canonical SMILES for 1,4,8-triazacyclotetradecane-1,4,8-tricarbonyl chloride is O=C(Cl)N1CCCCCCN(C(=O)Cl)CCN(C(=O)Cl)CCC1.
What is the InChIKey of 1,4,8-triazacyclotetradecane-1,4,8-tricarbonyl chloride?
The InChIKey is JSXGXYTXBUQWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22Cl3N3O3/c15-12(21)18-6-3-1-2-4-7-19(13(16)22)10-11-20(14(17)23)9-5-8-18/h1-11H2.
What are the key properties of 1,4,8-triazacyclotetradecane-1,4,8-tricarbonyl chloride?
1,4,8-triazacyclotetradecane-1,4,8-tricarbonyl chloride has a molecular weight of 386.71 g/mol, XLogP of 3.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,8-triazacyclotetradecane-1,4,8-tricarbonyl chloride is sourced from PubChem (CID 59661795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).