1-icosyl-1,4,4,7,7-pentamethyl-1,4,7-triazonane-1,4,7-triium

C31H68N3+3 — CID 134450987

IUPAC1-icosyl-1,4,4,7,7-pentamethyl-1,4,7-triazonane-1,4,7-triium
SMILESCCCCCCCCCCCCCCCCCCCC[N+]1(C)CC[N+](C)(C)CC[N+](C)(C)CC1
InChIInChI=1S/C31H68N3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-34(6)30-28-32(2,3)26-27-33(4,5)29-31-34/h7-31H2,1-6H3/q+3
InChIKeyAKHZXPLTZWXSGR-UHFFFAOYSA-N
MW482.91 g/mol
LogP7.64
Rot. Bonds19

About 1-icosyl-1,4,4,7,7-pentamethyl-1,4,7-triazonane-1,4,7-triium

1-icosyl-1,4,4,7,7-pentamethyl-1,4,7-triazonane-1,4,7-triium (PubChem CID 134450987) has the molecular formula C31H68N3+3 and a molecular weight of 482.91 g/mol. Its IUPAC name is 1-icosyl-1,4,4,7,7-pentamethyl-1,4,7-triazonane-1,4,7-triium.

Molecular Properties

Compound Name1-icosyl-1,4,4,7,7-pentamethyl-1,4,7-triazonane-1,4,7-triium
PubChem CID134450987
Molecular FormulaC31H68N3+3
Molecular Weight482.91 g/mol
Exact Mass482.54
IUPAC Name1-icosyl-1,4,4,7,7-pentamethyl-1,4,7-triazonane-1,4,7-triium
SMILESCCCCCCCCCCCCCCCCCCCC[N+]1(C)CC[N+](C)(C)CC[N+](C)(C)CC1
InChIInChI=1S/C31H68N3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-34(6)30-28-32(2,3)26-27-33(4,5)29-31-34/h7-31H2,1-6H3/q+3
InChIKeyAKHZXPLTZWXSGR-UHFFFAOYSA-N
XLogP7.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.91
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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1-hexadecyl-1-methylazocan-1-ium bromide
CID 44612945
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1-dodecyl-1,4-dimethylpiperazin-1-ium
CID 68979496
4-butyl-1-hexyl-1-methylpiperazin-1-ium
CID 171634022
tetrakis(fluoro(dioxido)borane);octakis(1-hexyl-1-methylpyrrolidin-1-ium)
CID 173104248
1-hexyl-1-methylpyrrolidin-1-ium;methanesulfonate
CID 86213059
1-heptyl-1-methylpyrrolidin-1-ium acetate
CID 171569618

Frequently Asked Questions

What is the IUPAC name of 1-icosyl-1,4,4,7,7-pentamethyl-1,4,7-triazonane-1,4,7-triium?
The IUPAC name of 1-icosyl-1,4,4,7,7-pentamethyl-1,4,7-triazonane-1,4,7-triium (CID 134450987) is 1-icosyl-1,4,4,7,7-pentamethyl-1,4,7-triazonane-1,4,7-triium.
What is the SMILES notation for 1-icosyl-1,4,4,7,7-pentamethyl-1,4,7-triazonane-1,4,7-triium?
The canonical SMILES for 1-icosyl-1,4,4,7,7-pentamethyl-1,4,7-triazonane-1,4,7-triium is CCCCCCCCCCCCCCCCCCCC[N+]1(C)CC[N+](C)(C)CC[N+](C)(C)CC1.
What is the InChIKey of 1-icosyl-1,4,4,7,7-pentamethyl-1,4,7-triazonane-1,4,7-triium?
The InChIKey is AKHZXPLTZWXSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H68N3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-34(6)30-28-32(2,3)26-27-33(4,5)29-31-34/h7-31H2,1-6H3/q+3.
What are the key properties of 1-icosyl-1,4,4,7,7-pentamethyl-1,4,7-triazonane-1,4,7-triium?
1-icosyl-1,4,4,7,7-pentamethyl-1,4,7-triazonane-1,4,7-triium has a molecular weight of 482.91 g/mol, XLogP of 7.64, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-icosyl-1,4,4,7,7-pentamethyl-1,4,7-triazonane-1,4,7-triium is sourced from PubChem (CID 134450987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).