(8S,9R,11R)-11-ethyl-8-methyl-9-pentylhexadecan-7-amine

C24H51N — CID 89184947

IUPAC(8S,9R,11R)-11-ethyl-8-methyl-9-pentylhexadecan-7-amine
SMILESCCCCCCC(N)[C@@H](C)[C@H](CCCCC)C[C@H](CC)CCCCC
InChIInChI=1S/C24H51N/c1-6-10-13-16-19-24(25)21(5)23(18-15-12-8-3)20-22(9-4)17-14-11-7-2/h21-24H,6-20,25H2,1-5H3/t21-,22+,23+,24?/m0/s1
InChIKeyBBKNXXAGACROKM-DVZSQSHLSA-N
MW353.68 g/mol
LogP8.11
Rot. Bonds18

About (8S,9R,11R)-11-ethyl-8-methyl-9-pentylhexadecan-7-amine

(8S,9R,11R)-11-ethyl-8-methyl-9-pentylhexadecan-7-amine (PubChem CID 89184947) has the molecular formula C24H51N and a molecular weight of 353.68 g/mol. Its IUPAC name is (8S,9R,11R)-11-ethyl-8-methyl-9-pentylhexadecan-7-amine.

Molecular Properties

Compound Name(8S,9R,11R)-11-ethyl-8-methyl-9-pentylhexadecan-7-amine
PubChem CID89184947
Molecular FormulaC24H51N
Molecular Weight353.68 g/mol
Exact Mass353.40
IUPAC Name(8S,9R,11R)-11-ethyl-8-methyl-9-pentylhexadecan-7-amine
SMILESCCCCCCC(N)[C@@H](C)[C@H](CCCCC)C[C@H](CC)CCCCC
InChIInChI=1S/C24H51N/c1-6-10-13-16-19-24(25)21(5)23(18-15-12-8-3)20-22(9-4)17-14-11-7-2/h21-24H,6-20,25H2,1-5H3/t21-,22+,23+,24?/m0/s1
InChIKeyBBKNXXAGACROKM-DVZSQSHLSA-N
XLogP8.11
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.68
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

8-butan-2-yl-6-ethylpentadecane
CID 123398993
5-ethyltetradecan-6-amine
CID 115835159
4-ethyl-2-methyloctadecan-1-amine
CID 139984402
4-ethyl-2-methyldecane
CID 19893744
9-ethyl-7-pentylhexadecane
CID 91283125
9-ethyl-11-heptylnonadecane
CID 90975246
11-ethyl-9-methylhenicosane
CID 154589575
5-ethyl-7-methylhexadecane
CID 173452938
hexatriacontane-18,19-diamine
CID 57054547
3-ethylicosane
CID 528487
12-ethylhentriacontane
CID 91805956
15-ethyltetratriacontane
CID 23358557

Frequently Asked Questions

What is the IUPAC name of (8S,9R,11R)-11-ethyl-8-methyl-9-pentylhexadecan-7-amine?
The IUPAC name of (8S,9R,11R)-11-ethyl-8-methyl-9-pentylhexadecan-7-amine (CID 89184947) is (8S,9R,11R)-11-ethyl-8-methyl-9-pentylhexadecan-7-amine.
What is the SMILES notation for (8S,9R,11R)-11-ethyl-8-methyl-9-pentylhexadecan-7-amine?
The canonical SMILES for (8S,9R,11R)-11-ethyl-8-methyl-9-pentylhexadecan-7-amine is CCCCCCC(N)[C@@H](C)[C@H](CCCCC)C[C@H](CC)CCCCC.
What is the InChIKey of (8S,9R,11R)-11-ethyl-8-methyl-9-pentylhexadecan-7-amine?
The InChIKey is BBKNXXAGACROKM-DVZSQSHLSA-N. The full InChI is InChI=1S/C24H51N/c1-6-10-13-16-19-24(25)21(5)23(18-15-12-8-3)20-22(9-4)17-14-11-7-2/h21-24H,6-20,25H2,1-5H3/t21-,22+,23+,24?/m0/s1.
What are the key properties of (8S,9R,11R)-11-ethyl-8-methyl-9-pentylhexadecan-7-amine?
(8S,9R,11R)-11-ethyl-8-methyl-9-pentylhexadecan-7-amine has a molecular weight of 353.68 g/mol, XLogP of 8.11, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,11R)-11-ethyl-8-methyl-9-pentylhexadecan-7-amine is sourced from PubChem (CID 89184947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).