N-[4-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butoxy]-1-phenanthren-2-ylmethanamine

C39H61NO10 — CID 142283907

IUPACN-[4-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butoxy]-1-phenanthren-2-ylmethanamine
SMILESCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCONCc1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C39H61NO10/c1-2-3-14-41-17-19-43-21-23-45-25-27-47-29-31-49-32-30-48-28-26-46-24-22-44-20-18-42-15-6-7-16-50-40-34-35-10-13-39-37(33-35)12-11-36-8-4-5-9-38(36)39/h4-5,8-13,33,40H,2-3,6-7,14-32,34H2,1H3
InChIKeyRKLFAHIBUDQXES-UHFFFAOYSA-N
MW703.91 g/mol
LogP5.74
Rot. Bonds35

About N-[4-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butoxy]-1-phenanthren-2-ylmethanamine

N-[4-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butoxy]-1-phenanthren-2-ylmethanamine (PubChem CID 142283907) has the molecular formula C39H61NO10 and a molecular weight of 703.91 g/mol. Its IUPAC name is N-[4-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butoxy]-1-phenanthren-2-ylmethanamine.

Molecular Properties

Compound NameN-[4-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butoxy]-1-phenanthren-2-ylmethanamine
PubChem CID142283907
Molecular FormulaC39H61NO10
Molecular Weight703.91 g/mol
Exact Mass703.43
IUPAC NameN-[4-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butoxy]-1-phenanthren-2-ylmethanamine
SMILESCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCONCc1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C39H61NO10/c1-2-3-14-41-17-19-43-21-23-45-25-27-47-29-31-49-32-30-48-28-26-46-24-22-44-20-18-42-15-6-7-16-50-40-34-35-10-13-39-37(33-35)12-11-36-8-4-5-9-38(36)39/h4-5,8-13,33,40H,2-3,6-7,14-32,34H2,1H3
InChIKeyRKLFAHIBUDQXES-UHFFFAOYSA-N
XLogP5.74
TPSA104.33 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds35
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.91
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butoxy]-1-phenanthren-2-ylmethanamine?
The IUPAC name of N-[4-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butoxy]-1-phenanthren-2-ylmethanamine (CID 142283907) is N-[4-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butoxy]-1-phenanthren-2-ylmethanamine.
What is the SMILES notation for N-[4-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butoxy]-1-phenanthren-2-ylmethanamine?
The canonical SMILES for N-[4-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butoxy]-1-phenanthren-2-ylmethanamine is CCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCONCc1ccc2c(ccc3ccccc32)c1.
What is the InChIKey of N-[4-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butoxy]-1-phenanthren-2-ylmethanamine?
The InChIKey is RKLFAHIBUDQXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H61NO10/c1-2-3-14-41-17-19-43-21-23-45-25-27-47-29-31-49-32-30-48-28-26-46-24-22-44-20-18-42-15-6-7-16-50-40-34-35-10-13-39-37(33-35)12-11-36-8-4-5-9-38(36)39/h4-5,8-13,33,40H,2-3,6-7,14-32,34H2,1H3.
What are the key properties of N-[4-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butoxy]-1-phenanthren-2-ylmethanamine?
N-[4-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butoxy]-1-phenanthren-2-ylmethanamine has a molecular weight of 703.91 g/mol, XLogP of 5.74, 35 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butoxy]-1-phenanthren-2-ylmethanamine is sourced from PubChem (CID 142283907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).