pentadecan-7-yl 6-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]hexanoate

C30H58N2O4 — CID 171562654

IUPACpentadecan-7-yl 6-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]hexanoate
SMILESCCCCCCCCC(CCCCCC)OC(=O)CCCCCN1CCC(OC(=O)CCN(C)C)C1
InChIInChI=1S/C30H58N2O4/c1-5-7-9-11-12-15-19-27(18-14-10-8-6-2)35-29(33)20-16-13-17-23-32-25-21-28(26-32)36-30(34)22-24-31(3)4/h27-28H,5-26H2,1-4H3
InChIKeySGAODFXQZHRYKN-UHFFFAOYSA-N
MW510.80 g/mol
LogP6.75
Rot. Bonds23

About pentadecan-7-yl 6-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]hexanoate

pentadecan-7-yl 6-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]hexanoate (PubChem CID 171562654) has the molecular formula C30H58N2O4 and a molecular weight of 510.80 g/mol. Its IUPAC name is pentadecan-7-yl 6-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]hexanoate.

Molecular Properties

Compound Namepentadecan-7-yl 6-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]hexanoate
PubChem CID171562654
Molecular FormulaC30H58N2O4
Molecular Weight510.80 g/mol
Exact Mass510.44
IUPAC Namepentadecan-7-yl 6-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]hexanoate
SMILESCCCCCCCCC(CCCCCC)OC(=O)CCCCCN1CCC(OC(=O)CCN(C)C)C1
InChIInChI=1S/C30H58N2O4/c1-5-7-9-11-12-15-19-27(18-14-10-8-6-2)35-29(33)20-16-13-17-23-32-25-21-28(26-32)36-30(34)22-24-31(3)4/h27-28H,5-26H2,1-4H3
InChIKeySGAODFXQZHRYKN-UHFFFAOYSA-N
XLogP6.75
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.80
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

potassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 7-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]heptanoate
CID 171562674
heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate
CID 176786483
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
(5-heptadecan-9-yloxy-5-oxopentyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 169203552
nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 146630261
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
6-[(2S)-4-[3-(dimethylamino)propanoyloxy]-2-(8-heptadecan-9-yloxy-8-oxooctoxy)carbonylpyrrolidin-1-yl]hexanoic acid
CID 174140150

Frequently Asked Questions

What is the IUPAC name of pentadecan-7-yl 6-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]hexanoate?
The IUPAC name of pentadecan-7-yl 6-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]hexanoate (CID 171562654) is pentadecan-7-yl 6-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]hexanoate.
What is the SMILES notation for pentadecan-7-yl 6-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]hexanoate?
The canonical SMILES for pentadecan-7-yl 6-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]hexanoate is CCCCCCCCC(CCCCCC)OC(=O)CCCCCN1CCC(OC(=O)CCN(C)C)C1.
What is the InChIKey of pentadecan-7-yl 6-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]hexanoate?
The InChIKey is SGAODFXQZHRYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58N2O4/c1-5-7-9-11-12-15-19-27(18-14-10-8-6-2)35-29(33)20-16-13-17-23-32-25-21-28(26-32)36-30(34)22-24-31(3)4/h27-28H,5-26H2,1-4H3.
What are the key properties of pentadecan-7-yl 6-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]hexanoate?
pentadecan-7-yl 6-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]hexanoate has a molecular weight of 510.80 g/mol, XLogP of 6.75, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecan-7-yl 6-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]hexanoate is sourced from PubChem (CID 171562654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).