2-amino-12,16-dimethylicosane-3,10-diol

C22H47NO2 — CID 123400584

IUPAC2-amino-12,16-dimethylicosane-3,10-diol
SMILESCCCCC(C)CCCC(C)CC(O)CCCCCCC(O)C(C)N
InChIInChI=1S/C22H47NO2/c1-5-6-12-18(2)13-11-14-19(3)17-21(24)15-9-7-8-10-16-22(25)20(4)23/h18-22,24-25H,5-17,23H2,1-4H3
InChIKeyTZJFCFJAEJZJSU-UHFFFAOYSA-N
MW357.62 g/mol
LogP5.42
Rot. Bonds17

About 2-amino-12,16-dimethylicosane-3,10-diol

2-amino-12,16-dimethylicosane-3,10-diol (PubChem CID 123400584) has the molecular formula C22H47NO2 and a molecular weight of 357.62 g/mol. Its IUPAC name is 2-amino-12,16-dimethylicosane-3,10-diol.

Molecular Properties

Compound Name2-amino-12,16-dimethylicosane-3,10-diol
PubChem CID123400584
Molecular FormulaC22H47NO2
Molecular Weight357.62 g/mol
Exact Mass357.36
IUPAC Name2-amino-12,16-dimethylicosane-3,10-diol
SMILESCCCCC(C)CCCC(C)CC(O)CCCCCCC(O)C(C)N
InChIInChI=1S/C22H47NO2/c1-5-6-12-18(2)13-11-14-19(3)17-21(24)15-9-7-8-10-16-22(25)20(4)23/h18-22,24-25H,5-17,23H2,1-4H3
InChIKeyTZJFCFJAEJZJSU-UHFFFAOYSA-N
XLogP5.42
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.62
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Sphinganine
CID 91486
2-Aminooctadecane-1,3-diol
CID 3126
Safingol
CID 3058739
Spisulosine
CID 9925886
Enigmol
CID 11415391
DL-erythro-Dihydrosphingosine
CID 6603822
Paecilaminol
CID 10236627
C17 Sphinganine
CID 3247037
Aminopentol
CID 21119850
C20 Sphinganine
CID 11616885
15-Methylhexadecasphinganine
CID 70679000
Cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylamide
CID 5288373

Frequently Asked Questions

What is the IUPAC name of 2-amino-12,16-dimethylicosane-3,10-diol?
The IUPAC name of 2-amino-12,16-dimethylicosane-3,10-diol (CID 123400584) is 2-amino-12,16-dimethylicosane-3,10-diol.
What is the SMILES notation for 2-amino-12,16-dimethylicosane-3,10-diol?
The canonical SMILES for 2-amino-12,16-dimethylicosane-3,10-diol is CCCCC(C)CCCC(C)CC(O)CCCCCCC(O)C(C)N.
What is the InChIKey of 2-amino-12,16-dimethylicosane-3,10-diol?
The InChIKey is TZJFCFJAEJZJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47NO2/c1-5-6-12-18(2)13-11-14-19(3)17-21(24)15-9-7-8-10-16-22(25)20(4)23/h18-22,24-25H,5-17,23H2,1-4H3.
What are the key properties of 2-amino-12,16-dimethylicosane-3,10-diol?
2-amino-12,16-dimethylicosane-3,10-diol has a molecular weight of 357.62 g/mol, XLogP of 5.42, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-12,16-dimethylicosane-3,10-diol is sourced from PubChem (CID 123400584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).