[3-(decoxymethyl)-9-pentoxy-3-[2-(trimethylazaniumyl)ethyl]nonyl]-trimethylazanium

C33H72N2O2+2 — CID 58491986

IUPAC[3-(decoxymethyl)-9-pentoxy-3-[2-(trimethylazaniumyl)ethyl]nonyl]-trimethylazanium
SMILESCCCCCCCCCCOCC(CCCCCCOCCCCC)(CC[N+](C)(C)C)CC[N+](C)(C)C
InChIInChI=1S/C33H72N2O2/c1-9-11-13-14-15-16-18-23-31-37-32-33(25-27-34(3,4)5,26-28-35(6,7)8)24-20-17-19-22-30-36-29-21-12-10-2/h9-32H2,1-8H3/q+2
InChIKeyZKHTYDVLIXBXLF-UHFFFAOYSA-N
MW528.95 g/mol
LogP8.48
Rot. Bonds28

About [3-(decoxymethyl)-9-pentoxy-3-[2-(trimethylazaniumyl)ethyl]nonyl]-trimethylazanium

[3-(decoxymethyl)-9-pentoxy-3-[2-(trimethylazaniumyl)ethyl]nonyl]-trimethylazanium (PubChem CID 58491986) has the molecular formula C33H72N2O2+2 and a molecular weight of 528.95 g/mol. Its IUPAC name is [3-(decoxymethyl)-9-pentoxy-3-[2-(trimethylazaniumyl)ethyl]nonyl]-trimethylazanium.

Molecular Properties

Compound Name[3-(decoxymethyl)-9-pentoxy-3-[2-(trimethylazaniumyl)ethyl]nonyl]-trimethylazanium
PubChem CID58491986
Molecular FormulaC33H72N2O2+2
Molecular Weight528.95 g/mol
Exact Mass528.56
IUPAC Name[3-(decoxymethyl)-9-pentoxy-3-[2-(trimethylazaniumyl)ethyl]nonyl]-trimethylazanium
SMILESCCCCCCCCCCOCC(CCCCCCOCCCCC)(CC[N+](C)(C)C)CC[N+](C)(C)C
InChIInChI=1S/C33H72N2O2/c1-9-11-13-14-15-16-18-23-31-37-32-33(25-27-34(3,4)5,26-28-35(6,7)8)24-20-17-19-22-30-36-29-21-12-10-2/h9-32H2,1-8H3/q+2
InChIKeyZKHTYDVLIXBXLF-UHFFFAOYSA-N
XLogP8.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.95
LogP ≤ 58.48
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-(decoxymethyl)-9-pentoxy-3-[2-(trimethylazaniumyl)ethyl]nonyl]-trimethylazanium?
The IUPAC name of [3-(decoxymethyl)-9-pentoxy-3-[2-(trimethylazaniumyl)ethyl]nonyl]-trimethylazanium (CID 58491986) is [3-(decoxymethyl)-9-pentoxy-3-[2-(trimethylazaniumyl)ethyl]nonyl]-trimethylazanium.
What is the SMILES notation for [3-(decoxymethyl)-9-pentoxy-3-[2-(trimethylazaniumyl)ethyl]nonyl]-trimethylazanium?
The canonical SMILES for [3-(decoxymethyl)-9-pentoxy-3-[2-(trimethylazaniumyl)ethyl]nonyl]-trimethylazanium is CCCCCCCCCCOCC(CCCCCCOCCCCC)(CC[N+](C)(C)C)CC[N+](C)(C)C.
What is the InChIKey of [3-(decoxymethyl)-9-pentoxy-3-[2-(trimethylazaniumyl)ethyl]nonyl]-trimethylazanium?
The InChIKey is ZKHTYDVLIXBXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H72N2O2/c1-9-11-13-14-15-16-18-23-31-37-32-33(25-27-34(3,4)5,26-28-35(6,7)8)24-20-17-19-22-30-36-29-21-12-10-2/h9-32H2,1-8H3/q+2.
What are the key properties of [3-(decoxymethyl)-9-pentoxy-3-[2-(trimethylazaniumyl)ethyl]nonyl]-trimethylazanium?
[3-(decoxymethyl)-9-pentoxy-3-[2-(trimethylazaniumyl)ethyl]nonyl]-trimethylazanium has a molecular weight of 528.95 g/mol, XLogP of 8.48, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(decoxymethyl)-9-pentoxy-3-[2-(trimethylazaniumyl)ethyl]nonyl]-trimethylazanium is sourced from PubChem (CID 58491986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).