heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate

C38H75NO4 — CID 176786483

IUPACheptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCC(CCCCCCC)OC(=O)CCN(C)C
InChIInChI=1S/C38H75NO4/c1-6-9-12-15-19-24-29-35(30-25-20-16-13-10-7-2)42-37(40)32-27-22-17-21-26-31-36(28-23-18-14-11-8-3)43-38(41)33-34-39(4)5/h35-36H,6-34H2,1-5H3
InChIKeyALJZSQWSQSDMHU-UHFFFAOYSA-N
MW610.02 g/mol
LogP11.35
Rot. Bonds33

About heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate

heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate (PubChem CID 176786483) has the molecular formula C38H75NO4 and a molecular weight of 610.02 g/mol. Its IUPAC name is heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate
PubChem CID176786483
Molecular FormulaC38H75NO4
Molecular Weight610.02 g/mol
Exact Mass609.57
IUPAC Nameheptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCC(CCCCCCC)OC(=O)CCN(C)C
InChIInChI=1S/C38H75NO4/c1-6-9-12-15-19-24-29-35(30-25-20-16-13-10-7-2)42-37(40)32-27-22-17-21-26-31-36(28-23-18-14-11-8-3)43-38(41)33-34-39(4)5/h35-36H,6-34H2,1-5H3
InChIKeyALJZSQWSQSDMHU-UHFFFAOYSA-N
XLogP11.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.02
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
icosan-8-yl dodecanoate
CID 175390267
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
heptadecan-9-yl hexanoate
CID 163299458
nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 146630261
dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate
CID 155720156
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
1-[6-[4-(dimethylamino)butanoyloxy]-11-(2-octanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl octanoate
CID 171811980

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate?
The IUPAC name of heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate (CID 176786483) is heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate.
What is the SMILES notation for heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate?
The canonical SMILES for heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCC(CCCCCCC)OC(=O)CCN(C)C.
What is the InChIKey of heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate?
The InChIKey is ALJZSQWSQSDMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H75NO4/c1-6-9-12-15-19-24-29-35(30-25-20-16-13-10-7-2)42-37(40)32-27-22-17-21-26-31-36(28-23-18-14-11-8-3)43-38(41)33-34-39(4)5/h35-36H,6-34H2,1-5H3.
What are the key properties of heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate?
heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate has a molecular weight of 610.02 g/mol, XLogP of 11.35, 33 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate is sourced from PubChem (CID 176786483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).