3,8-bis(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octane;ethane;8-methyl-3,8-bis(2-methylpropyl)-3-aza-8-azoniabicyclo[3.2.1]octane

C35H77N4+ — CID 161326404

IUPAC3,8-bis(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octane;ethane;8-methyl-3,8-bis(2-methylpropyl)-3-aza-8-azoniabicyclo[3.2.1]octane
SMILESCC.CC.CC.CC(C)CN1CC2CCC(C1)N2CC(C)C.CC(C)CN1CC2CCC(C1)[N+]2(C)CC(C)C
InChIInChI=1S/C15H31N2.C14H28N2.3C2H6/c1-12(2)8-16-9-14-6-7-15(10-16)17(14,5)11-13(3)4;1-11(2)7-15-9-13-5-6-14(10-15)16(13)8-12(3)4;3*1-2/h12-15H,6-11H2,1-5H3;11-14H,5-10H2,1-4H3;3*1-2H3/q+1;;;;
InChIKeyKQUMGFZCUMCLMA-UHFFFAOYSA-N
MW554.03 g/mol
LogP8.12
Rot. Bonds8

About 3,8-bis(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octane;ethane;8-methyl-3,8-bis(2-methylpropyl)-3-aza-8-azoniabicyclo[3.2.1]octane

3,8-bis(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octane;ethane;8-methyl-3,8-bis(2-methylpropyl)-3-aza-8-azoniabicyclo[3.2.1]octane (PubChem CID 161326404) has the molecular formula C35H77N4+ and a molecular weight of 554.03 g/mol. Its IUPAC name is 3,8-bis(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octane;ethane;8-methyl-3,8-bis(2-methylpropyl)-3-aza-8-azoniabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3,8-bis(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octane;ethane;8-methyl-3,8-bis(2-methylpropyl)-3-aza-8-azoniabicyclo[3.2.1]octane
PubChem CID161326404
Molecular FormulaC35H77N4+
Molecular Weight554.03 g/mol
Exact Mass553.61
IUPAC Name3,8-bis(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octane;ethane;8-methyl-3,8-bis(2-methylpropyl)-3-aza-8-azoniabicyclo[3.2.1]octane
SMILESCC.CC.CC.CC(C)CN1CC2CCC(C1)N2CC(C)C.CC(C)CN1CC2CCC(C1)[N+]2(C)CC(C)C
InChIInChI=1S/C15H31N2.C14H28N2.3C2H6/c1-12(2)8-16-9-14-6-7-15(10-16)17(14,5)11-13(3)4;1-11(2)7-15-9-13-5-6-14(10-15)16(13)8-12(3)4;3*1-2/h12-15H,6-11H2,1-5H3;11-14H,5-10H2,1-4H3;3*1-2H3/q+1;;;;
InChIKeyKQUMGFZCUMCLMA-UHFFFAOYSA-N
XLogP8.12
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.03
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,8-bis(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octane;ethane;8-methyl-3,8-bis(2-methylpropyl)-3-aza-8-azoniabicyclo[3.2.1]octane?
The IUPAC name of 3,8-bis(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octane;ethane;8-methyl-3,8-bis(2-methylpropyl)-3-aza-8-azoniabicyclo[3.2.1]octane (CID 161326404) is 3,8-bis(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octane;ethane;8-methyl-3,8-bis(2-methylpropyl)-3-aza-8-azoniabicyclo[3.2.1]octane.
What is the SMILES notation for 3,8-bis(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octane;ethane;8-methyl-3,8-bis(2-methylpropyl)-3-aza-8-azoniabicyclo[3.2.1]octane?
The canonical SMILES for 3,8-bis(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octane;ethane;8-methyl-3,8-bis(2-methylpropyl)-3-aza-8-azoniabicyclo[3.2.1]octane is CC.CC.CC.CC(C)CN1CC2CCC(C1)N2CC(C)C.CC(C)CN1CC2CCC(C1)[N+]2(C)CC(C)C.
What is the InChIKey of 3,8-bis(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octane;ethane;8-methyl-3,8-bis(2-methylpropyl)-3-aza-8-azoniabicyclo[3.2.1]octane?
The InChIKey is KQUMGFZCUMCLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N2.C14H28N2.3C2H6/c1-12(2)8-16-9-14-6-7-15(10-16)17(14,5)11-13(3)4;1-11(2)7-15-9-13-5-6-14(10-15)16(13)8-12(3)4;3*1-2/h12-15H,6-11H2,1-5H3;11-14H,5-10H2,1-4H3;3*1-2H3/q+1;;;;.
What are the key properties of 3,8-bis(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octane;ethane;8-methyl-3,8-bis(2-methylpropyl)-3-aza-8-azoniabicyclo[3.2.1]octane?
3,8-bis(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octane;ethane;8-methyl-3,8-bis(2-methylpropyl)-3-aza-8-azoniabicyclo[3.2.1]octane has a molecular weight of 554.03 g/mol, XLogP of 8.12, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-bis(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octane;ethane;8-methyl-3,8-bis(2-methylpropyl)-3-aza-8-azoniabicyclo[3.2.1]octane is sourced from PubChem (CID 161326404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).