3-(dimethylamino)propyl [1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] carbonate

C24H47NO6 — CID 118181943

IUPAC3-(dimethylamino)propyl [1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] carbonate
SMILESCN(C)CCCOC(=O)OC(CCO)CCCCCCCCCCOC1CCCCO1
InChIInChI=1S/C24H47NO6/c1-25(2)17-13-21-30-24(27)31-22(16-18-26)14-9-7-5-3-4-6-8-11-19-28-23-15-10-12-20-29-23/h22-23,26H,3-21H2,1-2H3
InChIKeyYVSYTZGSPNMUSV-UHFFFAOYSA-N
MW445.64 g/mol
LogP4.90
Rot. Bonds19

About 3-(dimethylamino)propyl [1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] carbonate

3-(dimethylamino)propyl [1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] carbonate (PubChem CID 118181943) has the molecular formula C24H47NO6 and a molecular weight of 445.64 g/mol. Its IUPAC name is 3-(dimethylamino)propyl [1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] carbonate.

Molecular Properties

Compound Name3-(dimethylamino)propyl [1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] carbonate
PubChem CID118181943
Molecular FormulaC24H47NO6
Molecular Weight445.64 g/mol
Exact Mass445.34
IUPAC Name3-(dimethylamino)propyl [1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] carbonate
SMILESCN(C)CCCOC(=O)OC(CCO)CCCCCCCCCCOC1CCCCO1
InChIInChI=1S/C24H47NO6/c1-25(2)17-13-21-30-24(27)31-22(16-18-26)14-9-7-5-3-4-6-8-11-19-28-23-15-10-12-20-29-23/h22-23,26H,3-21H2,1-2H3
InChIKeyYVSYTZGSPNMUSV-UHFFFAOYSA-N
XLogP4.90
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.64
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] hydrogen carbonate
CID 118168910
3-(dimethylamino)propyl [(4R)-1-hydroxyhexadecan-4-yl] carbonate
CID 125470560
3-(dimethylamino)propyl [(Z,14R)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]-14-(oxan-2-yloxy)icos-11-en-2-yl] carbonate
CID 140736951
(3S)-8-(oxan-2-yloxy)octane-1,3-diol
CID 11831727
9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate
CID 118168841
2-(6-methylheptoxy)oxane
CID 139685112
(4S)-4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoic acid
CID 125473253
2-[4-(oxan-2-yloxy)butyl]decanoic acid
CID 177221724
2-[4-(oxan-2-yloxy)butyl]propanediamide
CID 67822555
N,N'-bis(2-aminoethyl)-2-[6-(oxan-2-yloxy)hexyl]propanediamide
CID 59422079
2-amino-6-(oxan-2-yloxy)hexanoic acid
CID 146471509
6-[4-(oxan-2-yloxy)butylamino]hexyl 2-hexyldecanoate
CID 171652278

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl [1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] carbonate?
The IUPAC name of 3-(dimethylamino)propyl [1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] carbonate (CID 118181943) is 3-(dimethylamino)propyl [1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] carbonate.
What is the SMILES notation for 3-(dimethylamino)propyl [1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] carbonate?
The canonical SMILES for 3-(dimethylamino)propyl [1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] carbonate is CN(C)CCCOC(=O)OC(CCO)CCCCCCCCCCOC1CCCCO1.
What is the InChIKey of 3-(dimethylamino)propyl [1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] carbonate?
The InChIKey is YVSYTZGSPNMUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO6/c1-25(2)17-13-21-30-24(27)31-22(16-18-26)14-9-7-5-3-4-6-8-11-19-28-23-15-10-12-20-29-23/h22-23,26H,3-21H2,1-2H3.
What are the key properties of 3-(dimethylamino)propyl [1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] carbonate?
3-(dimethylamino)propyl [1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] carbonate has a molecular weight of 445.64 g/mol, XLogP of 4.90, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl [1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] carbonate is sourced from PubChem (CID 118181943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).