9-[3-(4-methylpentylamino)propanoyloxy]nonyl 3-(hexylamino)propanoate

C27H54N2O4 — CID 91449159

IUPAC9-[3-(4-methylpentylamino)propanoyloxy]nonyl 3-(hexylamino)propanoate
SMILESCCCCCCNCCC(=O)OCCCCCCCCCOC(=O)CCNCCCC(C)C
InChIInChI=1S/C27H54N2O4/c1-4-5-6-12-19-28-21-17-26(30)32-23-13-10-8-7-9-11-14-24-33-27(31)18-22-29-20-15-16-25(2)3/h25,28-29H,4-24H2,1-3H3
InChIKeySETYEQRLYMEAHZ-UHFFFAOYSA-N
MW470.74 g/mol
LogP5.78
Rot. Bonds25

About 9-[3-(4-methylpentylamino)propanoyloxy]nonyl 3-(hexylamino)propanoate

9-[3-(4-methylpentylamino)propanoyloxy]nonyl 3-(hexylamino)propanoate (PubChem CID 91449159) has the molecular formula C27H54N2O4 and a molecular weight of 470.74 g/mol. Its IUPAC name is 9-[3-(4-methylpentylamino)propanoyloxy]nonyl 3-(hexylamino)propanoate.

Molecular Properties

Compound Name9-[3-(4-methylpentylamino)propanoyloxy]nonyl 3-(hexylamino)propanoate
PubChem CID91449159
Molecular FormulaC27H54N2O4
Molecular Weight470.74 g/mol
Exact Mass470.41
IUPAC Name9-[3-(4-methylpentylamino)propanoyloxy]nonyl 3-(hexylamino)propanoate
SMILESCCCCCCNCCC(=O)OCCCCCCCCCOC(=O)CCNCCCC(C)C
InChIInChI=1S/C27H54N2O4/c1-4-5-6-12-19-28-21-17-26(30)32-23-13-10-8-7-9-11-14-24-33-27(31)18-22-29-20-15-16-25(2)3/h25,28-29H,4-24H2,1-3H3
InChIKeySETYEQRLYMEAHZ-UHFFFAOYSA-N
XLogP5.78
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methylbutylamino)pentyl butanoate
CID 82531935
dodecyl tridecanoate;N-octyloctan-1-amine
CID 88604290
1-O-decyl 4-O-(4-methylpentyl) butanedioate
CID 91702254
nonyl 4-(nonylamino)butanoate
CID 142432007
1-O-decyl 10-O-(4-methylpentyl) decanedioate
CID 91729383
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
1-O-heptyl 6-O-(4-methylpentyl) hexanedioate
CID 91714018
bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate
CID 158265833
9-methyldecyl tridecanoate
CID 139914424
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4-methylpentylamino)propanoyloxy]nonyl 3-(hexylamino)propanoate?
The IUPAC name of 9-[3-(4-methylpentylamino)propanoyloxy]nonyl 3-(hexylamino)propanoate (CID 91449159) is 9-[3-(4-methylpentylamino)propanoyloxy]nonyl 3-(hexylamino)propanoate.
What is the SMILES notation for 9-[3-(4-methylpentylamino)propanoyloxy]nonyl 3-(hexylamino)propanoate?
The canonical SMILES for 9-[3-(4-methylpentylamino)propanoyloxy]nonyl 3-(hexylamino)propanoate is CCCCCCNCCC(=O)OCCCCCCCCCOC(=O)CCNCCCC(C)C.
What is the InChIKey of 9-[3-(4-methylpentylamino)propanoyloxy]nonyl 3-(hexylamino)propanoate?
The InChIKey is SETYEQRLYMEAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54N2O4/c1-4-5-6-12-19-28-21-17-26(30)32-23-13-10-8-7-9-11-14-24-33-27(31)18-22-29-20-15-16-25(2)3/h25,28-29H,4-24H2,1-3H3.
What are the key properties of 9-[3-(4-methylpentylamino)propanoyloxy]nonyl 3-(hexylamino)propanoate?
9-[3-(4-methylpentylamino)propanoyloxy]nonyl 3-(hexylamino)propanoate has a molecular weight of 470.74 g/mol, XLogP of 5.78, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4-methylpentylamino)propanoyloxy]nonyl 3-(hexylamino)propanoate is sourced from PubChem (CID 91449159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).