1,1-dimethylazepan-1-ium;ethane;1-ethyl-1-methylazepan-1-ium;propane;1,1,2,2-tetramethylpiperidin-1-ium

C33H78N3+3 — CID 171823856

IUPAC1,1-dimethylazepan-1-ium;ethane;1-ethyl-1-methylazepan-1-ium;propane;1,1,2,2-tetramethylpiperidin-1-ium
SMILESCC.CC.CC1(C)CCCC[N+]1(C)C.CCC.CC[N+]1(C)CCCCCC1.C[N+]1(C)CCCCCC1
InChIInChI=1S/2C9H20N.C8H18N.C3H8.2C2H6/c1-9(2)7-5-6-8-10(9,3)4;1-3-10(2)8-6-4-5-7-9-10;1-9(2)7-5-3-4-6-8-9;1-3-2;2*1-2/h5-8H2,1-4H3;3-9H2,1-2H3;3-8H2,1-2H3;3H2,1-2H3;2*1-2H3/q3*+1;;;
InChIKeyNXTADTHYCIMBJI-UHFFFAOYSA-N
MW517.01 g/mol
LogP9.16
Rot. Bonds1

About 1,1-dimethylazepan-1-ium;ethane;1-ethyl-1-methylazepan-1-ium;propane;1,1,2,2-tetramethylpiperidin-1-ium

1,1-dimethylazepan-1-ium;ethane;1-ethyl-1-methylazepan-1-ium;propane;1,1,2,2-tetramethylpiperidin-1-ium (PubChem CID 171823856) has the molecular formula C33H78N3+3 and a molecular weight of 517.01 g/mol. Its IUPAC name is 1,1-dimethylazepan-1-ium;ethane;1-ethyl-1-methylazepan-1-ium;propane;1,1,2,2-tetramethylpiperidin-1-ium.

Molecular Properties

Compound Name1,1-dimethylazepan-1-ium;ethane;1-ethyl-1-methylazepan-1-ium;propane;1,1,2,2-tetramethylpiperidin-1-ium
PubChem CID171823856
Molecular FormulaC33H78N3+3
Molecular Weight517.01 g/mol
Exact Mass516.62
IUPAC Name1,1-dimethylazepan-1-ium;ethane;1-ethyl-1-methylazepan-1-ium;propane;1,1,2,2-tetramethylpiperidin-1-ium
SMILESCC.CC.CC1(C)CCCC[N+]1(C)C.CCC.CC[N+]1(C)CCCCCC1.C[N+]1(C)CCCCCC1
InChIInChI=1S/2C9H20N.C8H18N.C3H8.2C2H6/c1-9(2)7-5-6-8-10(9,3)4;1-3-10(2)8-6-4-5-7-9-10;1-9(2)7-5-3-4-6-8-9;1-3-2;2*1-2/h5-8H2,1-4H3;3-9H2,1-2H3;3-8H2,1-2H3;3H2,1-2H3;2*1-2H3/q3*+1;;;
InChIKeyNXTADTHYCIMBJI-UHFFFAOYSA-N
XLogP9.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.01
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1,1-dimethylazepan-1-ium;ethane;1-ethyl-1-methylazepan-1-ium;propane;1,1,2,2-tetramethylpiperidin-1-ium?
The IUPAC name of 1,1-dimethylazepan-1-ium;ethane;1-ethyl-1-methylazepan-1-ium;propane;1,1,2,2-tetramethylpiperidin-1-ium (CID 171823856) is 1,1-dimethylazepan-1-ium;ethane;1-ethyl-1-methylazepan-1-ium;propane;1,1,2,2-tetramethylpiperidin-1-ium.
What is the SMILES notation for 1,1-dimethylazepan-1-ium;ethane;1-ethyl-1-methylazepan-1-ium;propane;1,1,2,2-tetramethylpiperidin-1-ium?
The canonical SMILES for 1,1-dimethylazepan-1-ium;ethane;1-ethyl-1-methylazepan-1-ium;propane;1,1,2,2-tetramethylpiperidin-1-ium is CC.CC.CC1(C)CCCC[N+]1(C)C.CCC.CC[N+]1(C)CCCCCC1.C[N+]1(C)CCCCCC1.
What is the InChIKey of 1,1-dimethylazepan-1-ium;ethane;1-ethyl-1-methylazepan-1-ium;propane;1,1,2,2-tetramethylpiperidin-1-ium?
The InChIKey is NXTADTHYCIMBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H20N.C8H18N.C3H8.2C2H6/c1-9(2)7-5-6-8-10(9,3)4;1-3-10(2)8-6-4-5-7-9-10;1-9(2)7-5-3-4-6-8-9;1-3-2;2*1-2/h5-8H2,1-4H3;3-9H2,1-2H3;3-8H2,1-2H3;3H2,1-2H3;2*1-2H3/q3*+1;;;.
What are the key properties of 1,1-dimethylazepan-1-ium;ethane;1-ethyl-1-methylazepan-1-ium;propane;1,1,2,2-tetramethylpiperidin-1-ium?
1,1-dimethylazepan-1-ium;ethane;1-ethyl-1-methylazepan-1-ium;propane;1,1,2,2-tetramethylpiperidin-1-ium has a molecular weight of 517.01 g/mol, XLogP of 9.16, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylazepan-1-ium;ethane;1-ethyl-1-methylazepan-1-ium;propane;1,1,2,2-tetramethylpiperidin-1-ium is sourced from PubChem (CID 171823856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).