[3-(dodecoxymethyl)-10-hexoxy-3-[2-(trimethylazaniumyl)ethyl]decyl]-trimethylazanium

C37H80N2O2+2 — CID 58492039

IUPAC[3-(dodecoxymethyl)-10-hexoxy-3-[2-(trimethylazaniumyl)ethyl]decyl]-trimethylazanium
SMILESCCCCCCCCCCCCOCC(CCCCCCCOCCCCCC)(CC[N+](C)(C)C)CC[N+](C)(C)C
InChIInChI=1S/C37H80N2O2/c1-9-11-13-15-16-17-18-19-22-27-35-41-36-37(29-31-38(3,4)5,30-32-39(6,7)8)28-24-21-20-23-26-34-40-33-25-14-12-10-2/h9-36H2,1-8H3/q+2
InChIKeyOCDLJQZWGJGINB-UHFFFAOYSA-N
MW585.06 g/mol
LogP10.04
Rot. Bonds32

About [3-(dodecoxymethyl)-10-hexoxy-3-[2-(trimethylazaniumyl)ethyl]decyl]-trimethylazanium

[3-(dodecoxymethyl)-10-hexoxy-3-[2-(trimethylazaniumyl)ethyl]decyl]-trimethylazanium (PubChem CID 58492039) has the molecular formula C37H80N2O2+2 and a molecular weight of 585.06 g/mol. Its IUPAC name is [3-(dodecoxymethyl)-10-hexoxy-3-[2-(trimethylazaniumyl)ethyl]decyl]-trimethylazanium.

Molecular Properties

Compound Name[3-(dodecoxymethyl)-10-hexoxy-3-[2-(trimethylazaniumyl)ethyl]decyl]-trimethylazanium
PubChem CID58492039
Molecular FormulaC37H80N2O2+2
Molecular Weight585.06 g/mol
Exact Mass584.62
IUPAC Name[3-(dodecoxymethyl)-10-hexoxy-3-[2-(trimethylazaniumyl)ethyl]decyl]-trimethylazanium
SMILESCCCCCCCCCCCCOCC(CCCCCCCOCCCCCC)(CC[N+](C)(C)C)CC[N+](C)(C)C
InChIInChI=1S/C37H80N2O2/c1-9-11-13-15-16-17-18-19-22-27-35-41-36-37(29-31-38(3,4)5,30-32-39(6,7)8)28-24-21-20-23-26-34-40-33-25-14-12-10-2/h9-36H2,1-8H3/q+2
InChIKeyOCDLJQZWGJGINB-UHFFFAOYSA-N
XLogP10.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.06
LogP ≤ 510.04
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 [3-(dodecoxymethyl)-10-hexoxy-3-[2-(trimethylazaniumyl)ethyl]decyl]-trimethylazanium?
The IUPAC name of [3-(dodecoxymethyl)-10-hexoxy-3-[2-(trimethylazaniumyl)ethyl]decyl]-trimethylazanium (CID 58492039) is [3-(dodecoxymethyl)-10-hexoxy-3-[2-(trimethylazaniumyl)ethyl]decyl]-trimethylazanium.
What is the SMILES notation for [3-(dodecoxymethyl)-10-hexoxy-3-[2-(trimethylazaniumyl)ethyl]decyl]-trimethylazanium?
The canonical SMILES for [3-(dodecoxymethyl)-10-hexoxy-3-[2-(trimethylazaniumyl)ethyl]decyl]-trimethylazanium is CCCCCCCCCCCCOCC(CCCCCCCOCCCCCC)(CC[N+](C)(C)C)CC[N+](C)(C)C.
What is the InChIKey of [3-(dodecoxymethyl)-10-hexoxy-3-[2-(trimethylazaniumyl)ethyl]decyl]-trimethylazanium?
The InChIKey is OCDLJQZWGJGINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H80N2O2/c1-9-11-13-15-16-17-18-19-22-27-35-41-36-37(29-31-38(3,4)5,30-32-39(6,7)8)28-24-21-20-23-26-34-40-33-25-14-12-10-2/h9-36H2,1-8H3/q+2.
What are the key properties of [3-(dodecoxymethyl)-10-hexoxy-3-[2-(trimethylazaniumyl)ethyl]decyl]-trimethylazanium?
[3-(dodecoxymethyl)-10-hexoxy-3-[2-(trimethylazaniumyl)ethyl]decyl]-trimethylazanium has a molecular weight of 585.06 g/mol, XLogP of 10.04, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dodecoxymethyl)-10-hexoxy-3-[2-(trimethylazaniumyl)ethyl]decyl]-trimethylazanium is sourced from PubChem (CID 58492039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).