hexane;9-[2-(1-propanoylpyrrolidin-3-yl)ethyl-tridecylamino]nonan-2-one

C37H74N2O2 — CID 177193987

IUPAChexane;9-[2-(1-propanoylpyrrolidin-3-yl)ethyl-tridecylamino]nonan-2-one
SMILESCCCCCC.CCCCCCCCCCCCCN(CCCCCCCC(C)=O)CCC1CCN(C(=O)CC)C1
InChIInChI=1S/C31H60N2O2.C6H14/c1-4-6-7-8-9-10-11-12-13-16-19-24-32(25-20-17-14-15-18-21-29(3)34)26-22-30-23-27-33(28-30)31(35)5-2;1-3-5-6-4-2/h30H,4-28H2,1-3H3;3-6H2,1-2H3
InChIKeySJGLCGLDWAKHBN-UHFFFAOYSA-N
MW579.01 g/mol
LogP10.76
Rot. Bonds27

About hexane;9-[2-(1-propanoylpyrrolidin-3-yl)ethyl-tridecylamino]nonan-2-one

hexane;9-[2-(1-propanoylpyrrolidin-3-yl)ethyl-tridecylamino]nonan-2-one (PubChem CID 177193987) has the molecular formula C37H74N2O2 and a molecular weight of 579.01 g/mol. Its IUPAC name is hexane;9-[2-(1-propanoylpyrrolidin-3-yl)ethyl-tridecylamino]nonan-2-one.

Molecular Properties

Compound Namehexane;9-[2-(1-propanoylpyrrolidin-3-yl)ethyl-tridecylamino]nonan-2-one
PubChem CID177193987
Molecular FormulaC37H74N2O2
Molecular Weight579.01 g/mol
Exact Mass578.58
IUPAC Namehexane;9-[2-(1-propanoylpyrrolidin-3-yl)ethyl-tridecylamino]nonan-2-one
SMILESCCCCCC.CCCCCCCCCCCCCN(CCCCCCCC(C)=O)CCC1CCN(C(=O)CC)C1
InChIInChI=1S/C31H60N2O2.C6H14/c1-4-6-7-8-9-10-11-12-13-16-19-24-32(25-20-17-14-15-18-21-29(3)34)26-22-30-23-27-33(28-30)31(35)5-2;1-3-5-6-4-2/h30H,4-28H2,1-3H3;3-6H2,1-2H3
InChIKeySJGLCGLDWAKHBN-UHFFFAOYSA-N
XLogP10.76
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.01
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-bromoethyl)pyrrolidin-1-yl]heptan-1-one
CID 114801413
2-[2-[decyl(nonyl)amino]ethyl-nonylamino]-1-[3-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone
CID 162463057
1-[2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl-nonylamino]decan-4-one
CID 166893913
1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]-2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]ethanone
CID 170756932
1-[3-(2-chloroethyl)pyrrolidin-1-yl]dodecan-1-one
CID 114801182
heptyl 6-[2-[1-[4-[3-[di(nonyl)amino]propyl]tridecanoyl]pyrrolidin-3-yl]ethyl-tetradecylamino]hexanoate
CID 168924638
tert-butyl 3-[2-[(12-methoxy-12-oxododecyl)-tetradecylamino]ethyl]pyrrolidine-1-carboxylate
CID 142498928
1-(3-aminopyrrolidin-1-yl)dodecan-1-one
CID 65428474
1-[3-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 62371123
tert-butyl (3S)-3-[2-[nonyl-(4-oxo-4-pentoxybutyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 135380236
1-[3-(2-bromoethyl)piperidin-1-yl]decan-1-one
CID 80669729
1-(3-hydroxy-4-methylpiperidin-1-yl)decan-1-one
CID 103900332

Frequently Asked Questions

What is the IUPAC name of hexane;9-[2-(1-propanoylpyrrolidin-3-yl)ethyl-tridecylamino]nonan-2-one?
The IUPAC name of hexane;9-[2-(1-propanoylpyrrolidin-3-yl)ethyl-tridecylamino]nonan-2-one (CID 177193987) is hexane;9-[2-(1-propanoylpyrrolidin-3-yl)ethyl-tridecylamino]nonan-2-one.
What is the SMILES notation for hexane;9-[2-(1-propanoylpyrrolidin-3-yl)ethyl-tridecylamino]nonan-2-one?
The canonical SMILES for hexane;9-[2-(1-propanoylpyrrolidin-3-yl)ethyl-tridecylamino]nonan-2-one is CCCCCC.CCCCCCCCCCCCCN(CCCCCCCC(C)=O)CCC1CCN(C(=O)CC)C1.
What is the InChIKey of hexane;9-[2-(1-propanoylpyrrolidin-3-yl)ethyl-tridecylamino]nonan-2-one?
The InChIKey is SJGLCGLDWAKHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60N2O2.C6H14/c1-4-6-7-8-9-10-11-12-13-16-19-24-32(25-20-17-14-15-18-21-29(3)34)26-22-30-23-27-33(28-30)31(35)5-2;1-3-5-6-4-2/h30H,4-28H2,1-3H3;3-6H2,1-2H3.
What are the key properties of hexane;9-[2-(1-propanoylpyrrolidin-3-yl)ethyl-tridecylamino]nonan-2-one?
hexane;9-[2-(1-propanoylpyrrolidin-3-yl)ethyl-tridecylamino]nonan-2-one has a molecular weight of 579.01 g/mol, XLogP of 10.76, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;9-[2-(1-propanoylpyrrolidin-3-yl)ethyl-tridecylamino]nonan-2-one is sourced from PubChem (CID 177193987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).