N-[3-[2-[2-[3-[bis(2-ethylhexyl)amino]propoxy]ethoxy]ethoxy]propyl]-2-ethyl-N-(2-ethylhexyl)hexan-1-amine

C42H88N2O3 — CID 90206598

IUPACN-[3-[2-[2-[3-[bis(2-ethylhexyl)amino]propoxy]ethoxy]ethoxy]propyl]-2-ethyl-N-(2-ethylhexyl)hexan-1-amine
SMILESCCCCC(CC)CN(CCCOCCOCCOCCCN(CC(CC)CCCC)CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C42H88N2O3/c1-9-17-23-39(13-5)35-43(36-40(14-6)24-18-10-2)27-21-29-45-31-33-47-34-32-46-30-22-28-44(37-41(15-7)25-19-11-3)38-42(16-8)26-20-12-4/h39-42H,9-38H2,1-8H3
InChIKeyYBFXZPKHARRUJV-UHFFFAOYSA-N
MW669.18 g/mol
LogP11.29
Rot. Bonds38

About N-[3-[2-[2-[3-[bis(2-ethylhexyl)amino]propoxy]ethoxy]ethoxy]propyl]-2-ethyl-N-(2-ethylhexyl)hexan-1-amine

N-[3-[2-[2-[3-[bis(2-ethylhexyl)amino]propoxy]ethoxy]ethoxy]propyl]-2-ethyl-N-(2-ethylhexyl)hexan-1-amine (PubChem CID 90206598) has the molecular formula C42H88N2O3 and a molecular weight of 669.18 g/mol. Its IUPAC name is N-[3-[2-[2-[3-[bis(2-ethylhexyl)amino]propoxy]ethoxy]ethoxy]propyl]-2-ethyl-N-(2-ethylhexyl)hexan-1-amine.

Molecular Properties

Compound NameN-[3-[2-[2-[3-[bis(2-ethylhexyl)amino]propoxy]ethoxy]ethoxy]propyl]-2-ethyl-N-(2-ethylhexyl)hexan-1-amine
PubChem CID90206598
Molecular FormulaC42H88N2O3
Molecular Weight669.18 g/mol
Exact Mass668.68
IUPAC NameN-[3-[2-[2-[3-[bis(2-ethylhexyl)amino]propoxy]ethoxy]ethoxy]propyl]-2-ethyl-N-(2-ethylhexyl)hexan-1-amine
SMILESCCCCC(CC)CN(CCCOCCOCCOCCCN(CC(CC)CCCC)CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C42H88N2O3/c1-9-17-23-39(13-5)35-43(36-40(14-6)24-18-10-2)27-21-29-45-31-33-47-34-32-46-30-22-28-44(37-41(15-7)25-19-11-3)38-42(16-8)26-20-12-4/h39-42H,9-38H2,1-8H3
InChIKeyYBFXZPKHARRUJV-UHFFFAOYSA-N
XLogP11.29
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.18
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N-[3-[2-[2-[3-[bis(2-ethylhexyl)amino]propoxy]ethoxy]ethoxy]propyl]-2-ethyl-N-(2-ethylhexyl)hexan-1-amine?
The IUPAC name of N-[3-[2-[2-[3-[bis(2-ethylhexyl)amino]propoxy]ethoxy]ethoxy]propyl]-2-ethyl-N-(2-ethylhexyl)hexan-1-amine (CID 90206598) is N-[3-[2-[2-[3-[bis(2-ethylhexyl)amino]propoxy]ethoxy]ethoxy]propyl]-2-ethyl-N-(2-ethylhexyl)hexan-1-amine.
What is the SMILES notation for N-[3-[2-[2-[3-[bis(2-ethylhexyl)amino]propoxy]ethoxy]ethoxy]propyl]-2-ethyl-N-(2-ethylhexyl)hexan-1-amine?
The canonical SMILES for N-[3-[2-[2-[3-[bis(2-ethylhexyl)amino]propoxy]ethoxy]ethoxy]propyl]-2-ethyl-N-(2-ethylhexyl)hexan-1-amine is CCCCC(CC)CN(CCCOCCOCCOCCCN(CC(CC)CCCC)CC(CC)CCCC)CC(CC)CCCC.
What is the InChIKey of N-[3-[2-[2-[3-[bis(2-ethylhexyl)amino]propoxy]ethoxy]ethoxy]propyl]-2-ethyl-N-(2-ethylhexyl)hexan-1-amine?
The InChIKey is YBFXZPKHARRUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H88N2O3/c1-9-17-23-39(13-5)35-43(36-40(14-6)24-18-10-2)27-21-29-45-31-33-47-34-32-46-30-22-28-44(37-41(15-7)25-19-11-3)38-42(16-8)26-20-12-4/h39-42H,9-38H2,1-8H3.
What are the key properties of N-[3-[2-[2-[3-[bis(2-ethylhexyl)amino]propoxy]ethoxy]ethoxy]propyl]-2-ethyl-N-(2-ethylhexyl)hexan-1-amine?
N-[3-[2-[2-[3-[bis(2-ethylhexyl)amino]propoxy]ethoxy]ethoxy]propyl]-2-ethyl-N-(2-ethylhexyl)hexan-1-amine has a molecular weight of 669.18 g/mol, XLogP of 11.29, 38 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-[3-[bis(2-ethylhexyl)amino]propoxy]ethoxy]ethoxy]propyl]-2-ethyl-N-(2-ethylhexyl)hexan-1-amine is sourced from PubChem (CID 90206598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).