(3S,5S)-2-methyl-2-(methylamino)octadecane-3,5-diol

C20H43NO2 — CID 70694369

IUPAC(3S,5S)-2-methyl-2-(methylamino)octadecane-3,5-diol
SMILESCCCCCCCCCCCCC[C@H](O)C[C@H](O)C(C)(C)NC
InChIInChI=1S/C20H43NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-18(22)17-19(23)20(2,3)21-4/h18-19,21-23H,5-17H2,1-4H3/t18-,19-/m0/s1
InChIKeyPSRSCSPMCOIXPO-OALUTQOASA-N
MW329.57 g/mol
LogP4.80
Rot. Bonds16

About (3S,5S)-2-methyl-2-(methylamino)octadecane-3,5-diol

(3S,5S)-2-methyl-2-(methylamino)octadecane-3,5-diol (PubChem CID 70694369) has the molecular formula C20H43NO2 and a molecular weight of 329.57 g/mol. Its IUPAC name is (3S,5S)-2-methyl-2-(methylamino)octadecane-3,5-diol.

Molecular Properties

Compound Name(3S,5S)-2-methyl-2-(methylamino)octadecane-3,5-diol
PubChem CID70694369
Molecular FormulaC20H43NO2
Molecular Weight329.57 g/mol
Exact Mass329.33
IUPAC Name(3S,5S)-2-methyl-2-(methylamino)octadecane-3,5-diol
SMILESCCCCCCCCCCCCC[C@H](O)C[C@H](O)C(C)(C)NC
InChIInChI=1S/C20H43NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-18(22)17-19(23)20(2,3)21-4/h18-19,21-23H,5-17H2,1-4H3/t18-,19-/m0/s1
InChIKeyPSRSCSPMCOIXPO-OALUTQOASA-N
XLogP4.80
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.57
LogP ≤ 54.80
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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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-2-methyl-2-(methylamino)octadecane-3,5-diol?
The IUPAC name of (3S,5S)-2-methyl-2-(methylamino)octadecane-3,5-diol (CID 70694369) is (3S,5S)-2-methyl-2-(methylamino)octadecane-3,5-diol.
What is the SMILES notation for (3S,5S)-2-methyl-2-(methylamino)octadecane-3,5-diol?
The canonical SMILES for (3S,5S)-2-methyl-2-(methylamino)octadecane-3,5-diol is CCCCCCCCCCCCC[C@H](O)C[C@H](O)C(C)(C)NC.
What is the InChIKey of (3S,5S)-2-methyl-2-(methylamino)octadecane-3,5-diol?
The InChIKey is PSRSCSPMCOIXPO-OALUTQOASA-N. The full InChI is InChI=1S/C20H43NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-18(22)17-19(23)20(2,3)21-4/h18-19,21-23H,5-17H2,1-4H3/t18-,19-/m0/s1.
What are the key properties of (3S,5S)-2-methyl-2-(methylamino)octadecane-3,5-diol?
(3S,5S)-2-methyl-2-(methylamino)octadecane-3,5-diol has a molecular weight of 329.57 g/mol, XLogP of 4.80, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-2-methyl-2-(methylamino)octadecane-3,5-diol is sourced from PubChem (CID 70694369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).