N-butyl-22-hexyl-20-methylidene-2-tridecan-7-yloxyoctacos-1-en-11-amine

C52H103NO — CID 174290705

IUPACN-butyl-22-hexyl-20-methylidene-2-tridecan-7-yloxyoctacos-1-en-11-amine
SMILESC=C(CCCCCCCCC(CCCCCCCCC(=C)OC(CCCCCC)CCCCCC)NCCCC)CC(CCCCCC)CCCCCC
InChIInChI=1S/C52H103NO/c1-8-13-18-32-40-50(41-33-19-14-9-2)47-48(6)38-30-26-22-24-28-34-42-51(53-46-17-12-5)43-35-29-25-23-27-31-39-49(7)54-52(44-36-20-15-10-3)45-37-21-16-11-4/h50-53H,6-47H2,1-5H3
InChIKeyCEHVXHXFYJGWEV-UHFFFAOYSA-N
MW758.40 g/mol
LogP18.33
Rot. Bonds46

About N-butyl-22-hexyl-20-methylidene-2-tridecan-7-yloxyoctacos-1-en-11-amine

N-butyl-22-hexyl-20-methylidene-2-tridecan-7-yloxyoctacos-1-en-11-amine (PubChem CID 174290705) has the molecular formula C52H103NO and a molecular weight of 758.40 g/mol. Its IUPAC name is N-butyl-22-hexyl-20-methylidene-2-tridecan-7-yloxyoctacos-1-en-11-amine.

Molecular Properties

Compound NameN-butyl-22-hexyl-20-methylidene-2-tridecan-7-yloxyoctacos-1-en-11-amine
PubChem CID174290705
Molecular FormulaC52H103NO
Molecular Weight758.40 g/mol
Exact Mass757.80
IUPAC NameN-butyl-22-hexyl-20-methylidene-2-tridecan-7-yloxyoctacos-1-en-11-amine
SMILESC=C(CCCCCCCCC(CCCCCCCCC(=C)OC(CCCCCC)CCCCCC)NCCCC)CC(CCCCCC)CCCCCC
InChIInChI=1S/C52H103NO/c1-8-13-18-32-40-50(41-33-19-14-9-2)47-48(6)38-30-26-22-24-28-34-42-51(53-46-17-12-5)43-35-29-25-23-27-31-39-49(7)54-52(44-36-20-15-10-3)45-37-21-16-11-4/h50-53H,6-47H2,1-5H3
InChIKeyCEHVXHXFYJGWEV-UHFFFAOYSA-N
XLogP18.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds46
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.40
LogP ≤ 518.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-22-hexyl-20-methylidene-2-tridecan-7-yloxyoctacos-1-en-11-amine?
The IUPAC name of N-butyl-22-hexyl-20-methylidene-2-tridecan-7-yloxyoctacos-1-en-11-amine (CID 174290705) is N-butyl-22-hexyl-20-methylidene-2-tridecan-7-yloxyoctacos-1-en-11-amine.
What is the SMILES notation for N-butyl-22-hexyl-20-methylidene-2-tridecan-7-yloxyoctacos-1-en-11-amine?
The canonical SMILES for N-butyl-22-hexyl-20-methylidene-2-tridecan-7-yloxyoctacos-1-en-11-amine is C=C(CCCCCCCCC(CCCCCCCCC(=C)OC(CCCCCC)CCCCCC)NCCCC)CC(CCCCCC)CCCCCC.
What is the InChIKey of N-butyl-22-hexyl-20-methylidene-2-tridecan-7-yloxyoctacos-1-en-11-amine?
The InChIKey is CEHVXHXFYJGWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H103NO/c1-8-13-18-32-40-50(41-33-19-14-9-2)47-48(6)38-30-26-22-24-28-34-42-51(53-46-17-12-5)43-35-29-25-23-27-31-39-49(7)54-52(44-36-20-15-10-3)45-37-21-16-11-4/h50-53H,6-47H2,1-5H3.
What are the key properties of N-butyl-22-hexyl-20-methylidene-2-tridecan-7-yloxyoctacos-1-en-11-amine?
N-butyl-22-hexyl-20-methylidene-2-tridecan-7-yloxyoctacos-1-en-11-amine has a molecular weight of 758.40 g/mol, XLogP of 18.33, 46 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-22-hexyl-20-methylidene-2-tridecan-7-yloxyoctacos-1-en-11-amine is sourced from PubChem (CID 174290705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).