2-[3-(diethylamino)propanoyl-[2-(8-methylnonanoyloxy)ethyl]amino]ethyl 8-methylnonanoate

C31H60N2O5 — CID 176872410

IUPAC2-[3-(diethylamino)propanoyl-[2-(8-methylnonanoyloxy)ethyl]amino]ethyl 8-methylnonanoate
SMILESCCN(CC)CCC(=O)N(CCOC(=O)CCCCCCC(C)C)CCOC(=O)CCCCCCC(C)C
InChIInChI=1S/C31H60N2O5/c1-7-32(8-2)22-21-29(34)33(23-25-37-30(35)19-15-11-9-13-17-27(3)4)24-26-38-31(36)20-16-12-10-14-18-28(5)6/h27-28H,7-26H2,1-6H3
InChIKeyACGVJYWMZTVWJI-UHFFFAOYSA-N
MW540.83 g/mol
LogP6.63
Rot. Bonds25

About 2-[3-(diethylamino)propanoyl-[2-(8-methylnonanoyloxy)ethyl]amino]ethyl 8-methylnonanoate

2-[3-(diethylamino)propanoyl-[2-(8-methylnonanoyloxy)ethyl]amino]ethyl 8-methylnonanoate (PubChem CID 176872410) has the molecular formula C31H60N2O5 and a molecular weight of 540.83 g/mol. Its IUPAC name is 2-[3-(diethylamino)propanoyl-[2-(8-methylnonanoyloxy)ethyl]amino]ethyl 8-methylnonanoate.

Molecular Properties

Compound Name2-[3-(diethylamino)propanoyl-[2-(8-methylnonanoyloxy)ethyl]amino]ethyl 8-methylnonanoate
PubChem CID176872410
Molecular FormulaC31H60N2O5
Molecular Weight540.83 g/mol
Exact Mass540.45
IUPAC Name2-[3-(diethylamino)propanoyl-[2-(8-methylnonanoyloxy)ethyl]amino]ethyl 8-methylnonanoate
SMILESCCN(CC)CCC(=O)N(CCOC(=O)CCCCCCC(C)C)CCOC(=O)CCCCCCC(C)C
InChIInChI=1S/C31H60N2O5/c1-7-32(8-2)22-21-29(34)33(23-25-37-30(35)19-15-11-9-13-17-27(3)4)24-26-38-31(36)20-16-12-10-14-18-28(5)6/h27-28H,7-26H2,1-6H3
InChIKeyACGVJYWMZTVWJI-UHFFFAOYSA-N
XLogP6.63
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.83
LogP ≤ 56.63
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

4-methylpentyl 4-(diheptylamino)-4-oxobutanoate
CID 91737579
propyl 10-methylundecanoate
CID 138489997
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
14-methylpentadecyl 9-methyldecanoate
CID 139914480
ethyl 17-methyloctadecanoate
CID 122524767
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
10-methylundecyl 9-methyldecanoate
CID 139914472
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)propanoyl-[2-(8-methylnonanoyloxy)ethyl]amino]ethyl 8-methylnonanoate?
The IUPAC name of 2-[3-(diethylamino)propanoyl-[2-(8-methylnonanoyloxy)ethyl]amino]ethyl 8-methylnonanoate (CID 176872410) is 2-[3-(diethylamino)propanoyl-[2-(8-methylnonanoyloxy)ethyl]amino]ethyl 8-methylnonanoate.
What is the SMILES notation for 2-[3-(diethylamino)propanoyl-[2-(8-methylnonanoyloxy)ethyl]amino]ethyl 8-methylnonanoate?
The canonical SMILES for 2-[3-(diethylamino)propanoyl-[2-(8-methylnonanoyloxy)ethyl]amino]ethyl 8-methylnonanoate is CCN(CC)CCC(=O)N(CCOC(=O)CCCCCCC(C)C)CCOC(=O)CCCCCCC(C)C.
What is the InChIKey of 2-[3-(diethylamino)propanoyl-[2-(8-methylnonanoyloxy)ethyl]amino]ethyl 8-methylnonanoate?
The InChIKey is ACGVJYWMZTVWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60N2O5/c1-7-32(8-2)22-21-29(34)33(23-25-37-30(35)19-15-11-9-13-17-27(3)4)24-26-38-31(36)20-16-12-10-14-18-28(5)6/h27-28H,7-26H2,1-6H3.
What are the key properties of 2-[3-(diethylamino)propanoyl-[2-(8-methylnonanoyloxy)ethyl]amino]ethyl 8-methylnonanoate?
2-[3-(diethylamino)propanoyl-[2-(8-methylnonanoyloxy)ethyl]amino]ethyl 8-methylnonanoate has a molecular weight of 540.83 g/mol, XLogP of 6.63, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)propanoyl-[2-(8-methylnonanoyloxy)ethyl]amino]ethyl 8-methylnonanoate is sourced from PubChem (CID 176872410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).