(2S,3S)-1-amino-2-(dimethylamino)octadecan-3-ol

C20H44N2O — CID 146311956

IUPAC(2S,3S)-1-amino-2-(dimethylamino)octadecan-3-ol
SMILESCCCCCCCCCCCCCCC[C@H](O)[C@H](CN)N(C)C
InChIInChI=1S/C20H44N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-21)22(2)3/h19-20,23H,4-18,21H2,1-3H3/t19-,20-/m0/s1
InChIKeyAVXXCKFMUOTZPI-PMACEKPBSA-N
MW328.59 g/mol
LogP4.72
Rot. Bonds17

About (2S,3S)-1-amino-2-(dimethylamino)octadecan-3-ol

(2S,3S)-1-amino-2-(dimethylamino)octadecan-3-ol (PubChem CID 146311956) has the molecular formula C20H44N2O and a molecular weight of 328.59 g/mol. Its IUPAC name is (2S,3S)-1-amino-2-(dimethylamino)octadecan-3-ol.

Molecular Properties

Compound Name(2S,3S)-1-amino-2-(dimethylamino)octadecan-3-ol
PubChem CID146311956
Molecular FormulaC20H44N2O
Molecular Weight328.59 g/mol
Exact Mass328.35
IUPAC Name(2S,3S)-1-amino-2-(dimethylamino)octadecan-3-ol
SMILESCCCCCCCCCCCCCCC[C@H](O)[C@H](CN)N(C)C
InChIInChI=1S/C20H44N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-21)22(2)3/h19-20,23H,4-18,21H2,1-3H3/t19-,20-/m0/s1
InChIKeyAVXXCKFMUOTZPI-PMACEKPBSA-N
XLogP4.72
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.59
LogP ≤ 54.72
H-Bond Donors ≤ 52
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 (2S,3S)-1-amino-2-(dimethylamino)octadecan-3-ol?
The IUPAC name of (2S,3S)-1-amino-2-(dimethylamino)octadecan-3-ol (CID 146311956) is (2S,3S)-1-amino-2-(dimethylamino)octadecan-3-ol.
What is the SMILES notation for (2S,3S)-1-amino-2-(dimethylamino)octadecan-3-ol?
The canonical SMILES for (2S,3S)-1-amino-2-(dimethylamino)octadecan-3-ol is CCCCCCCCCCCCCCC[C@H](O)[C@H](CN)N(C)C.
What is the InChIKey of (2S,3S)-1-amino-2-(dimethylamino)octadecan-3-ol?
The InChIKey is AVXXCKFMUOTZPI-PMACEKPBSA-N. The full InChI is InChI=1S/C20H44N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-21)22(2)3/h19-20,23H,4-18,21H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of (2S,3S)-1-amino-2-(dimethylamino)octadecan-3-ol?
(2S,3S)-1-amino-2-(dimethylamino)octadecan-3-ol has a molecular weight of 328.59 g/mol, XLogP of 4.72, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-amino-2-(dimethylamino)octadecan-3-ol is sourced from PubChem (CID 146311956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).