1-amino-6-cyclohexyl-2-ethyl-2-nonan-3-ylhexane-1,1,5-triol

C23H47NO3 — CID 151315506

IUPAC1-amino-6-cyclohexyl-2-ethyl-2-nonan-3-ylhexane-1,1,5-triol
SMILESCCCCCCC(CC)C(CC)(CCC(O)CC1CCCCC1)C(N)(O)O
InChIInChI=1S/C23H47NO3/c1-4-7-8-12-15-20(5-2)22(6-3,23(24,26)27)17-16-21(25)18-19-13-10-9-11-14-19/h19-21,25-27H,4-18,24H2,1-3H3
InChIKeyOFIIRYMAQZNDLJ-UHFFFAOYSA-N
MW385.63 g/mol
LogP5.09
Rot. Bonds14

About 1-amino-6-cyclohexyl-2-ethyl-2-nonan-3-ylhexane-1,1,5-triol

1-amino-6-cyclohexyl-2-ethyl-2-nonan-3-ylhexane-1,1,5-triol (PubChem CID 151315506) has the molecular formula C23H47NO3 and a molecular weight of 385.63 g/mol. Its IUPAC name is 1-amino-6-cyclohexyl-2-ethyl-2-nonan-3-ylhexane-1,1,5-triol.

Molecular Properties

Compound Name1-amino-6-cyclohexyl-2-ethyl-2-nonan-3-ylhexane-1,1,5-triol
PubChem CID151315506
Molecular FormulaC23H47NO3
Molecular Weight385.63 g/mol
Exact Mass385.36
IUPAC Name1-amino-6-cyclohexyl-2-ethyl-2-nonan-3-ylhexane-1,1,5-triol
SMILESCCCCCCC(CC)C(CC)(CCC(O)CC1CCCCC1)C(N)(O)O
InChIInChI=1S/C23H47NO3/c1-4-7-8-12-15-20(5-2)22(6-3,23(24,26)27)17-16-21(25)18-19-13-10-9-11-14-19/h19-21,25-27H,4-18,24H2,1-3H3
InChIKeyOFIIRYMAQZNDLJ-UHFFFAOYSA-N
XLogP5.09
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.63
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-amino-6-cyclohexyl-2-ethyl-2-nonan-3-ylhexane-1,1,5-triol?
The IUPAC name of 1-amino-6-cyclohexyl-2-ethyl-2-nonan-3-ylhexane-1,1,5-triol (CID 151315506) is 1-amino-6-cyclohexyl-2-ethyl-2-nonan-3-ylhexane-1,1,5-triol.
What is the SMILES notation for 1-amino-6-cyclohexyl-2-ethyl-2-nonan-3-ylhexane-1,1,5-triol?
The canonical SMILES for 1-amino-6-cyclohexyl-2-ethyl-2-nonan-3-ylhexane-1,1,5-triol is CCCCCCC(CC)C(CC)(CCC(O)CC1CCCCC1)C(N)(O)O.
What is the InChIKey of 1-amino-6-cyclohexyl-2-ethyl-2-nonan-3-ylhexane-1,1,5-triol?
The InChIKey is OFIIRYMAQZNDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47NO3/c1-4-7-8-12-15-20(5-2)22(6-3,23(24,26)27)17-16-21(25)18-19-13-10-9-11-14-19/h19-21,25-27H,4-18,24H2,1-3H3.
What are the key properties of 1-amino-6-cyclohexyl-2-ethyl-2-nonan-3-ylhexane-1,1,5-triol?
1-amino-6-cyclohexyl-2-ethyl-2-nonan-3-ylhexane-1,1,5-triol has a molecular weight of 385.63 g/mol, XLogP of 5.09, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-6-cyclohexyl-2-ethyl-2-nonan-3-ylhexane-1,1,5-triol is sourced from PubChem (CID 151315506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).