ethane;1-(7-methoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole

C22H45N3O5 — CID 154684426

IUPACethane;1-(7-methoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole
SMILESCC.COCCCCCCCn1cc(COCCOCCOCCOC(C)C)nn1
InChIInChI=1S/C20H39N3O5.C2H6/c1-19(2)28-16-15-26-12-11-25-13-14-27-18-20-17-23(22-21-20)9-7-5-4-6-8-10-24-3;1-2/h17,19H,4-16,18H2,1-3H3;1-2H3
InChIKeyGSRPCUNXCUXTSH-UHFFFAOYSA-N
MW431.62 g/mol
LogP3.88
Rot. Bonds20

About ethane;1-(7-methoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole

ethane;1-(7-methoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole (PubChem CID 154684426) has the molecular formula C22H45N3O5 and a molecular weight of 431.62 g/mol. Its IUPAC name is ethane;1-(7-methoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole.

Molecular Properties

Compound Nameethane;1-(7-methoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole
PubChem CID154684426
Molecular FormulaC22H45N3O5
Molecular Weight431.62 g/mol
Exact Mass431.34
IUPAC Nameethane;1-(7-methoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole
SMILESCC.COCCCCCCCn1cc(COCCOCCOCCOC(C)C)nn1
InChIInChI=1S/C20H39N3O5.C2H6/c1-19(2)28-16-15-26-12-11-25-13-14-27-18-20-17-23(22-21-20)9-7-5-4-6-8-10-24-3;1-2/h17,19H,4-16,18H2,1-3H3;1-2H3
InChIKeyGSRPCUNXCUXTSH-UHFFFAOYSA-N
XLogP3.88
TPSA76.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.62
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(7-methoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole?
The IUPAC name of ethane;1-(7-methoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole (CID 154684426) is ethane;1-(7-methoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole.
What is the SMILES notation for ethane;1-(7-methoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole?
The canonical SMILES for ethane;1-(7-methoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole is CC.COCCCCCCCn1cc(COCCOCCOCCOC(C)C)nn1.
What is the InChIKey of ethane;1-(7-methoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole?
The InChIKey is GSRPCUNXCUXTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3O5.C2H6/c1-19(2)28-16-15-26-12-11-25-13-14-27-18-20-17-23(22-21-20)9-7-5-4-6-8-10-24-3;1-2/h17,19H,4-16,18H2,1-3H3;1-2H3.
What are the key properties of ethane;1-(7-methoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole?
ethane;1-(7-methoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole has a molecular weight of 431.62 g/mol, XLogP of 3.88, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(7-methoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole is sourced from PubChem (CID 154684426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).