1-hexadecyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane iodide

C26H51IN4 — CID 10674134

IUPAC1-hexadecyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane iodide
SMILESCCCCCCCCCCCCCCCC[N+]12CCN3CCN4CCN(CC1)C2C43.[I-]
InChIInChI=1S/C26H51N4.HI/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-30-23-20-28-17-16-27-18-19-29(21-24-30)26(30)25(27)28;/h25-26H,2-24H2,1H3;1H/q+1;/p-1
InChIKeyZGUUYCBGTRKIFJ-UHFFFAOYSA-M
MW546.63 g/mol
LogP1.90
Rot. Bonds15

About 1-hexadecyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane iodide

1-hexadecyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane iodide (PubChem CID 10674134) has the molecular formula C26H51IN4 and a molecular weight of 546.63 g/mol. Its IUPAC name is 1-hexadecyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane iodide.

Molecular Properties

Compound Name1-hexadecyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane iodide
PubChem CID10674134
Molecular FormulaC26H51IN4
Molecular Weight546.63 g/mol
Exact Mass546.32
IUPAC Name1-hexadecyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane iodide
SMILESCCCCCCCCCCCCCCCC[N+]12CCN3CCN4CCN(CC1)C2C43.[I-]
InChIInChI=1S/C26H51N4.HI/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-30-23-20-28-17-16-27-18-19-29(21-24-30)26(30)25(27)28;/h25-26H,2-24H2,1H3;1H/q+1;/p-1
InChIKeyZGUUYCBGTRKIFJ-UHFFFAOYSA-M
XLogP1.90
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-undecyl-4,7-diaza-1-azoniatricyclo[5.2.1.04,10]decane
CID 139070204
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CID 142518856
1-prop-2-ynyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane
CID 10784729
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CID 102232931
1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium
CID 101485350
1,4-dimethyl-1-tetracosylpiperazin-1-ium
CID 68978139
1-dodecyl-1,4-dimethylpiperazin-1-ium
CID 68979496
2-iodo-1-octyl-1-azoniabicyclo[2.2.2]octane
CID 22461623
1-nonyl-1-propylpyrrolidin-1-ium fluoride
CID 171570761
1-hexadecyl-1-azoniabicyclo[2.2.2]octane
CID 10404783
1-nonadecyl-1-octadecylpyrrolidin-1-ium
CID 69388372

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane iodide?
The IUPAC name of 1-hexadecyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane iodide (CID 10674134) is 1-hexadecyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane iodide.
What is the SMILES notation for 1-hexadecyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane iodide?
The canonical SMILES for 1-hexadecyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane iodide is CCCCCCCCCCCCCCCC[N+]12CCN3CCN4CCN(CC1)C2C43.[I-].
What is the InChIKey of 1-hexadecyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane iodide?
The InChIKey is ZGUUYCBGTRKIFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H51N4.HI/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-30-23-20-28-17-16-27-18-19-29(21-24-30)26(30)25(27)28;/h25-26H,2-24H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-hexadecyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane iodide?
1-hexadecyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane iodide has a molecular weight of 546.63 g/mol, XLogP of 1.90, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane iodide is sourced from PubChem (CID 10674134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).