(1S,5R)-8-(2-hexyloctyl)-3-(5-methylnonyl)-3,8-diazabicyclo[3.2.1]octane

C30H60N2 — CID 170006831

IUPAC(1S,5R)-8-(2-hexyloctyl)-3-(5-methylnonyl)-3,8-diazabicyclo[3.2.1]octane
SMILESCCCCCCC(CCCCCC)CN1[C@@H]2CC[C@H]1CN(CCCCC(C)CCCC)C2
InChIInChI=1S/C30H60N2/c1-5-8-11-13-19-28(20-14-12-9-6-2)24-32-29-21-22-30(32)26-31(25-29)23-16-15-18-27(4)17-10-7-3/h27-30H,5-26H2,1-4H3/t27?,29-,30+
InChIKeyXNNUNVBQNCYKNA-LHWHBECUSA-N
MW448.82 g/mol
LogP8.69
Rot. Bonds20

About (1S,5R)-8-(2-hexyloctyl)-3-(5-methylnonyl)-3,8-diazabicyclo[3.2.1]octane

(1S,5R)-8-(2-hexyloctyl)-3-(5-methylnonyl)-3,8-diazabicyclo[3.2.1]octane (PubChem CID 170006831) has the molecular formula C30H60N2 and a molecular weight of 448.82 g/mol. Its IUPAC name is (1S,5R)-8-(2-hexyloctyl)-3-(5-methylnonyl)-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-8-(2-hexyloctyl)-3-(5-methylnonyl)-3,8-diazabicyclo[3.2.1]octane
PubChem CID170006831
Molecular FormulaC30H60N2
Molecular Weight448.82 g/mol
Exact Mass448.48
IUPAC Name(1S,5R)-8-(2-hexyloctyl)-3-(5-methylnonyl)-3,8-diazabicyclo[3.2.1]octane
SMILESCCCCCCC(CCCCCC)CN1[C@@H]2CC[C@H]1CN(CCCCC(C)CCCC)C2
InChIInChI=1S/C30H60N2/c1-5-8-11-13-19-28(20-14-12-9-6-2)24-32-29-21-22-30(32)26-31(25-29)23-16-15-18-27(4)17-10-7-3/h27-30H,5-26H2,1-4H3/t27?,29-,30+
InChIKeyXNNUNVBQNCYKNA-LHWHBECUSA-N
XLogP8.69
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.82
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,5R)-8-(2-hexyloctyl)-3-(5-methylnonyl)-3,8-diazabicyclo[3.2.1]octane with MolForge

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Related Compounds

(1S,5R)-3-(5-methylhexyl)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octane
CID 170040117
(1S,5R)-3-(5-methylheptyl)-8-octyl-3,8-diazabicyclo[3.2.1]octane
CID 170008963
3-heptyl-8-methyl-3,8-diazabicyclo[3.2.1]octane
CID 165145974
(1R,5S)-8-methyl-3-pentyl-3,8-diazabicyclo[3.2.1]octane
CID 156795020
ethane;(1S,5R)-3-pentyl-8-propyl-3,8-diazabicyclo[3.2.1]octane
CID 167520832
(2S,6R)-2,6-diethyl-1-(2-heptylnonyl)-4-(2-methylnonyl)piperazine
CID 174045184
N-(2-hexyloctyl)-N-methyl-1-(4-methyloctyl)piperidin-4-amine
CID 166678849
13-methyl-24-tetradecyltritetracontane
CID 173071329
5,11-dimethylheptacosane
CID 6430065
5-methylicosane
CID 527472
5,23-dimethyltritriacontane
CID 71339926
5,17-dimethylnonacosane
CID 56936184

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-(2-hexyloctyl)-3-(5-methylnonyl)-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-8-(2-hexyloctyl)-3-(5-methylnonyl)-3,8-diazabicyclo[3.2.1]octane (CID 170006831) is (1S,5R)-8-(2-hexyloctyl)-3-(5-methylnonyl)-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-8-(2-hexyloctyl)-3-(5-methylnonyl)-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-8-(2-hexyloctyl)-3-(5-methylnonyl)-3,8-diazabicyclo[3.2.1]octane is CCCCCCC(CCCCCC)CN1[C@@H]2CC[C@H]1CN(CCCCC(C)CCCC)C2.
What is the InChIKey of (1S,5R)-8-(2-hexyloctyl)-3-(5-methylnonyl)-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is XNNUNVBQNCYKNA-LHWHBECUSA-N. The full InChI is InChI=1S/C30H60N2/c1-5-8-11-13-19-28(20-14-12-9-6-2)24-32-29-21-22-30(32)26-31(25-29)23-16-15-18-27(4)17-10-7-3/h27-30H,5-26H2,1-4H3/t27?,29-,30+.
What are the key properties of (1S,5R)-8-(2-hexyloctyl)-3-(5-methylnonyl)-3,8-diazabicyclo[3.2.1]octane?
(1S,5R)-8-(2-hexyloctyl)-3-(5-methylnonyl)-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 448.82 g/mol, XLogP of 8.69, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-(2-hexyloctyl)-3-(5-methylnonyl)-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 170006831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).