9-[2-(dimethylamino)ethyl-heptylamino]-1-(4-methylcycloundecyl)nonan-2-one

C32H64N2O — CID 176995997

IUPAC9-[2-(dimethylamino)ethyl-heptylamino]-1-(4-methylcycloundecyl)nonan-2-one
SMILESCCCCCCCN(CCCCCCCC(=O)CC1CCCCCCCC(C)CC1)CCN(C)C
InChIInChI=1S/C32H64N2O/c1-5-6-7-13-18-25-34(28-27-33(3)4)26-19-14-9-12-17-22-32(35)29-31-21-16-11-8-10-15-20-30(2)23-24-31/h30-31H,5-29H2,1-4H3
InChIKeyHRFANHDZTQVKOG-UHFFFAOYSA-N
MW492.88 g/mol
LogP8.90
Rot. Bonds19

About 9-[2-(dimethylamino)ethyl-heptylamino]-1-(4-methylcycloundecyl)nonan-2-one

9-[2-(dimethylamino)ethyl-heptylamino]-1-(4-methylcycloundecyl)nonan-2-one (PubChem CID 176995997) has the molecular formula C32H64N2O and a molecular weight of 492.88 g/mol. Its IUPAC name is 9-[2-(dimethylamino)ethyl-heptylamino]-1-(4-methylcycloundecyl)nonan-2-one.

Molecular Properties

Compound Name9-[2-(dimethylamino)ethyl-heptylamino]-1-(4-methylcycloundecyl)nonan-2-one
PubChem CID176995997
Molecular FormulaC32H64N2O
Molecular Weight492.88 g/mol
Exact Mass492.50
IUPAC Name9-[2-(dimethylamino)ethyl-heptylamino]-1-(4-methylcycloundecyl)nonan-2-one
SMILESCCCCCCCN(CCCCCCCC(=O)CC1CCCCCCCC(C)CC1)CCN(C)C
InChIInChI=1S/C32H64N2O/c1-5-6-7-13-18-25-34(28-27-33(3)4)26-19-14-9-12-17-22-32(35)29-31-21-16-11-8-10-15-20-30(2)23-24-31/h30-31H,5-29H2,1-4H3
InChIKeyHRFANHDZTQVKOG-UHFFFAOYSA-N
XLogP8.90
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.88
LogP ≤ 58.90
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-cyclohexylnonan-2-one
CID 22768059
1-cyclopentylundecan-2-one
CID 114966416
1-cyclopentylheptadecan-2-one
CID 142770613
1-cyclobutyl-4-(dimethylamino)butan-2-one
CID 115345748
ethane;tris(methylcyclohexane);octane
CID 142912940
3-[2-(dimethylamino)ethyl-heptylamino]propanoic acid
CID 82328793
2-cyclohexylethyl 10-[[10-[2-[4-[[2-[bis(10-decan-5-yloxy-10-oxodecyl)amino]ethyl-methylamino]methyl]cyclohexyl]ethoxy]-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate
CID 130346868
1-(dicyclohexylamino)-5-(dioctadecylamino)pentan-3-one
CID 177429349
ethene;methylcyclopentadecane;N-methyl-6-methylidene-N-octyloctadecan-1-amine
CID 154642832
1-piperidin-4-ylundecan-2-one
CID 116559812
8-amino-1-cyclohexyloctan-2-one
CID 116551525
1-cyclopentylhenicosan-4-one
CID 521722

Frequently Asked Questions

What is the IUPAC name of 9-[2-(dimethylamino)ethyl-heptylamino]-1-(4-methylcycloundecyl)nonan-2-one?
The IUPAC name of 9-[2-(dimethylamino)ethyl-heptylamino]-1-(4-methylcycloundecyl)nonan-2-one (CID 176995997) is 9-[2-(dimethylamino)ethyl-heptylamino]-1-(4-methylcycloundecyl)nonan-2-one.
What is the SMILES notation for 9-[2-(dimethylamino)ethyl-heptylamino]-1-(4-methylcycloundecyl)nonan-2-one?
The canonical SMILES for 9-[2-(dimethylamino)ethyl-heptylamino]-1-(4-methylcycloundecyl)nonan-2-one is CCCCCCCN(CCCCCCCC(=O)CC1CCCCCCCC(C)CC1)CCN(C)C.
What is the InChIKey of 9-[2-(dimethylamino)ethyl-heptylamino]-1-(4-methylcycloundecyl)nonan-2-one?
The InChIKey is HRFANHDZTQVKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64N2O/c1-5-6-7-13-18-25-34(28-27-33(3)4)26-19-14-9-12-17-22-32(35)29-31-21-16-11-8-10-15-20-30(2)23-24-31/h30-31H,5-29H2,1-4H3.
What are the key properties of 9-[2-(dimethylamino)ethyl-heptylamino]-1-(4-methylcycloundecyl)nonan-2-one?
9-[2-(dimethylamino)ethyl-heptylamino]-1-(4-methylcycloundecyl)nonan-2-one has a molecular weight of 492.88 g/mol, XLogP of 8.90, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(dimethylamino)ethyl-heptylamino]-1-(4-methylcycloundecyl)nonan-2-one is sourced from PubChem (CID 176995997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).