3-(dimethylamino)propyl [(4R)-1-hydroxyhexadecan-4-yl] carbonate

C22H45NO4 — CID 125470560

IUPAC3-(dimethylamino)propyl [(4R)-1-hydroxyhexadecan-4-yl] carbonate
SMILESCCCCCCCCCCCC[C@H](CCCO)OC(=O)OCCCN(C)C
InChIInChI=1S/C22H45NO4/c1-4-5-6-7-8-9-10-11-12-13-16-21(17-14-19-24)27-22(25)26-20-15-18-23(2)3/h21,24H,4-20H2,1-3H3/t21-/m1/s1
InChIKeyZYNVYLVBVSVCGV-OAQYLSRUSA-N
MW387.61 g/mol
LogP5.54
Rot. Bonds19

About 3-(dimethylamino)propyl [(4R)-1-hydroxyhexadecan-4-yl] carbonate

3-(dimethylamino)propyl [(4R)-1-hydroxyhexadecan-4-yl] carbonate (PubChem CID 125470560) has the molecular formula C22H45NO4 and a molecular weight of 387.61 g/mol. Its IUPAC name is 3-(dimethylamino)propyl [(4R)-1-hydroxyhexadecan-4-yl] carbonate.

Molecular Properties

Compound Name3-(dimethylamino)propyl [(4R)-1-hydroxyhexadecan-4-yl] carbonate
PubChem CID125470560
Molecular FormulaC22H45NO4
Molecular Weight387.61 g/mol
Exact Mass387.33
IUPAC Name3-(dimethylamino)propyl [(4R)-1-hydroxyhexadecan-4-yl] carbonate
SMILESCCCCCCCCCCCC[C@H](CCCO)OC(=O)OCCCN(C)C
InChIInChI=1S/C22H45NO4/c1-4-5-6-7-8-9-10-11-12-13-16-21(17-14-19-24)27-22(25)26-20-15-18-23(2)3/h21,24H,4-20H2,1-3H3/t21-/m1/s1
InChIKeyZYNVYLVBVSVCGV-OAQYLSRUSA-N
XLogP5.54
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.61
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoic acid
CID 125473253
9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate
CID 118168841
[3-[3-(dimethylamino)propoxycarbonyloxy]-13-hydroxytridecyl] 9-pentyltetradecanoate
CID 118168932
3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate
CID 156666470
3-(dimethylamino)propyl [(21Z,24Z)-triaconta-21,24-dien-13-yl] carbonate;methane
CID 159010618
bis(1-hydroxydecan-4-yl) carbonate
CID 170358619
[9-[2-(dimethylamino)ethoxycarbonyloxy]-17-(3-pentyloctoxycarbonyloxy)heptadecyl] undecan-6-yl carbonate
CID 169026426
4-(dimethylamino)butyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate
CID 90466297
heptacosan-9-yl 9-[3-(dimethylamino)propoxycarbonyloxy]decanoate
CID 118168927
[3-[3-(dimethylamino)propoxycarbonyloxy]-13-octanoyloxytridecyl] 3-octylundecanoate
CID 118168848
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
CID 118168804
[3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate
CID 167133559

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl [(4R)-1-hydroxyhexadecan-4-yl] carbonate?
The IUPAC name of 3-(dimethylamino)propyl [(4R)-1-hydroxyhexadecan-4-yl] carbonate (CID 125470560) is 3-(dimethylamino)propyl [(4R)-1-hydroxyhexadecan-4-yl] carbonate.
What is the SMILES notation for 3-(dimethylamino)propyl [(4R)-1-hydroxyhexadecan-4-yl] carbonate?
The canonical SMILES for 3-(dimethylamino)propyl [(4R)-1-hydroxyhexadecan-4-yl] carbonate is CCCCCCCCCCCC[C@H](CCCO)OC(=O)OCCCN(C)C.
What is the InChIKey of 3-(dimethylamino)propyl [(4R)-1-hydroxyhexadecan-4-yl] carbonate?
The InChIKey is ZYNVYLVBVSVCGV-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H45NO4/c1-4-5-6-7-8-9-10-11-12-13-16-21(17-14-19-24)27-22(25)26-20-15-18-23(2)3/h21,24H,4-20H2,1-3H3/t21-/m1/s1.
What are the key properties of 3-(dimethylamino)propyl [(4R)-1-hydroxyhexadecan-4-yl] carbonate?
3-(dimethylamino)propyl [(4R)-1-hydroxyhexadecan-4-yl] carbonate has a molecular weight of 387.61 g/mol, XLogP of 5.54, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl [(4R)-1-hydroxyhexadecan-4-yl] carbonate is sourced from PubChem (CID 125470560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).