3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate;hydrochloride

C39H78ClNO3 — CID 146278354

IUPAC3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCOC(=O)C(C)(C)CCCCCCCCCCCCCC.Cl
InChIInChI=1S/C39H77NO3.ClH/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-33-37(41)40-35-32-36-43-38(42)39(3,4)34-31-29-27-25-23-18-16-14-12-10-8-6-2;/h5-36H2,1-4H3,(H,40,41);1H
InChIKeySSOFDVVSOODSET-UHFFFAOYSA-N
MW644.51 g/mol
LogP12.84
Rot. Bonds34

About 3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate;hydrochloride

3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate;hydrochloride (PubChem CID 146278354) has the molecular formula C39H78ClNO3 and a molecular weight of 644.51 g/mol. Its IUPAC name is 3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate;hydrochloride.

Molecular Properties

Compound Name3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate;hydrochloride
PubChem CID146278354
Molecular FormulaC39H78ClNO3
Molecular Weight644.51 g/mol
Exact Mass643.57
IUPAC Name3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCOC(=O)C(C)(C)CCCCCCCCCCCCCC.Cl
InChIInChI=1S/C39H77NO3.ClH/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-33-37(41)40-35-32-36-43-38(42)39(3,4)34-31-29-27-25-23-18-16-14-12-10-8-6-2;/h5-36H2,1-4H3,(H,40,41);1H
InChIKeySSOFDVVSOODSET-UHFFFAOYSA-N
XLogP12.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.51
LogP ≤ 512.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

amino 5-(dodecanoylamino)-2,2-dimethylpentanoate
CID 88803233
didecyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate
CID 169321325
N-(3-aminooxypropyl)hexadecanamide
CID 88573336
dipentyl 2,2-dimethylhexadecanedioate
CID 89463288
propyl 2,2-dimethylhexadecanoate
CID 57107993
N-[3-(triacontanoylamino)propyl]triacontanamide
CID 89373214
N-decyl-7,7-dimethyloctanamide
CID 139961894
N-[3-(2-aminoethoxy)propyl]dodecanamide
CID 106307810
N-butyl-10,10-dimethylundecanamide
CID 19922141
heptyl 2,2-dimethylpentanoate
CID 138486216
ethane;undecyl 6-bromo-2,2-dimethylhexanoate
CID 170975848
[4-(octylamino)-4-oxobutyl] octadecanoate
CID 153438746

Frequently Asked Questions

What is the IUPAC name of 3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate;hydrochloride?
The IUPAC name of 3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate;hydrochloride (CID 146278354) is 3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate;hydrochloride.
What is the SMILES notation for 3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate;hydrochloride?
The canonical SMILES for 3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate;hydrochloride is CCCCCCCCCCCCCCCCCC(=O)NCCCOC(=O)C(C)(C)CCCCCCCCCCCCCC.Cl.
What is the InChIKey of 3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate;hydrochloride?
The InChIKey is SSOFDVVSOODSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H77NO3.ClH/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-33-37(41)40-35-32-36-43-38(42)39(3,4)34-31-29-27-25-23-18-16-14-12-10-8-6-2;/h5-36H2,1-4H3,(H,40,41);1H.
What are the key properties of 3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate;hydrochloride?
3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate;hydrochloride has a molecular weight of 644.51 g/mol, XLogP of 12.84, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(octadecanoylamino)propyl 2,2-dimethylhexadecanoate;hydrochloride is sourced from PubChem (CID 146278354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).