[11-heptoxy-3-(tetradecoxymethyl)-3-[2-(trimethylazaniumyl)ethyl]undecyl]-trimethylazanium

C41H88N2O2+2 — CID 58491974

IUPAC[11-heptoxy-3-(tetradecoxymethyl)-3-[2-(trimethylazaniumyl)ethyl]undecyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCOCC(CCCCCCCCOCCCCCCC)(CC[N+](C)(C)C)CC[N+](C)(C)C
InChIInChI=1S/C41H88N2O2/c1-9-11-13-15-16-17-18-19-20-22-27-31-39-45-40-41(33-35-42(3,4)5,34-36-43(6,7)8)32-28-24-21-23-26-30-38-44-37-29-25-14-12-10-2/h9-40H2,1-8H3/q+2
InChIKeyQWZYQNODFXTLHQ-UHFFFAOYSA-N
MW641.17 g/mol
LogP11.60
Rot. Bonds36

About [11-heptoxy-3-(tetradecoxymethyl)-3-[2-(trimethylazaniumyl)ethyl]undecyl]-trimethylazanium

[11-heptoxy-3-(tetradecoxymethyl)-3-[2-(trimethylazaniumyl)ethyl]undecyl]-trimethylazanium (PubChem CID 58491974) has the molecular formula C41H88N2O2+2 and a molecular weight of 641.17 g/mol. Its IUPAC name is [11-heptoxy-3-(tetradecoxymethyl)-3-[2-(trimethylazaniumyl)ethyl]undecyl]-trimethylazanium.

Molecular Properties

Compound Name[11-heptoxy-3-(tetradecoxymethyl)-3-[2-(trimethylazaniumyl)ethyl]undecyl]-trimethylazanium
PubChem CID58491974
Molecular FormulaC41H88N2O2+2
Molecular Weight641.17 g/mol
Exact Mass640.68
IUPAC Name[11-heptoxy-3-(tetradecoxymethyl)-3-[2-(trimethylazaniumyl)ethyl]undecyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCOCC(CCCCCCCCOCCCCCCC)(CC[N+](C)(C)C)CC[N+](C)(C)C
InChIInChI=1S/C41H88N2O2/c1-9-11-13-15-16-17-18-19-20-22-27-31-39-45-40-41(33-35-42(3,4)5,34-36-43(6,7)8)32-28-24-21-23-26-30-38-44-37-29-25-14-12-10-2/h9-40H2,1-8H3/q+2
InChIKeyQWZYQNODFXTLHQ-UHFFFAOYSA-N
XLogP11.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.17
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of [11-heptoxy-3-(tetradecoxymethyl)-3-[2-(trimethylazaniumyl)ethyl]undecyl]-trimethylazanium?
The IUPAC name of [11-heptoxy-3-(tetradecoxymethyl)-3-[2-(trimethylazaniumyl)ethyl]undecyl]-trimethylazanium (CID 58491974) is [11-heptoxy-3-(tetradecoxymethyl)-3-[2-(trimethylazaniumyl)ethyl]undecyl]-trimethylazanium.
What is the SMILES notation for [11-heptoxy-3-(tetradecoxymethyl)-3-[2-(trimethylazaniumyl)ethyl]undecyl]-trimethylazanium?
The canonical SMILES for [11-heptoxy-3-(tetradecoxymethyl)-3-[2-(trimethylazaniumyl)ethyl]undecyl]-trimethylazanium is CCCCCCCCCCCCCCOCC(CCCCCCCCOCCCCCCC)(CC[N+](C)(C)C)CC[N+](C)(C)C.
What is the InChIKey of [11-heptoxy-3-(tetradecoxymethyl)-3-[2-(trimethylazaniumyl)ethyl]undecyl]-trimethylazanium?
The InChIKey is QWZYQNODFXTLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H88N2O2/c1-9-11-13-15-16-17-18-19-20-22-27-31-39-45-40-41(33-35-42(3,4)5,34-36-43(6,7)8)32-28-24-21-23-26-30-38-44-37-29-25-14-12-10-2/h9-40H2,1-8H3/q+2.
What are the key properties of [11-heptoxy-3-(tetradecoxymethyl)-3-[2-(trimethylazaniumyl)ethyl]undecyl]-trimethylazanium?
[11-heptoxy-3-(tetradecoxymethyl)-3-[2-(trimethylazaniumyl)ethyl]undecyl]-trimethylazanium has a molecular weight of 641.17 g/mol, XLogP of 11.60, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [11-heptoxy-3-(tetradecoxymethyl)-3-[2-(trimethylazaniumyl)ethyl]undecyl]-trimethylazanium is sourced from PubChem (CID 58491974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).