3-butan-2-yl-1,1-diethyl-1,3-diazinan-1-ium;3-tert-butyl-1,1-diethyl-1,3-diazinan-1-ium;1,1-diethyl-3-(2-methylbutan-2-yl)-1,3-diazinan-1-ium;7-ethyl-7-aza-5-azoniaspiro[4.5]decane;7-methyl-7-aza-5-azoniaspiro[4.5]decane;7-propyl-7-aza-5-azoniaspiro[4.5]decane

C67H146N12+6 — CID 162288900

About 3-butan-2-yl-1,1-diethyl-1,3-diazinan-1-ium;3-tert-butyl-1,1-diethyl-1,3-diazinan-1-ium;1,1-diethyl-3-(2-methylbutan-2-yl)-1,3-diazinan-1-ium;7-ethyl-7-aza-5-azoniaspiro[4.5]decane;7-methyl-7-aza-5-azoniaspiro[4.5]decane;7-propyl-7-aza-5-azoniaspiro[4.5]decane

3-butan-2-yl-1,1-diethyl-1,3-diazinan-1-ium;3-tert-butyl-1,1-diethyl-1,3-diazinan-1-ium;1,1-diethyl-3-(2-methylbutan-2-yl)-1,3-diazinan-1-ium;7-ethyl-7-aza-5-azoniaspiro[4.5]decane;7-methyl-7-aza-5-azoniaspiro[4.5]decane;7-propyl-7-aza-5-azoniaspiro[4.5]decane (PubChem CID 162288900) has the molecular formula C67H146N12+6 and a molecular weight of 1119.99 g/mol. Its IUPAC name is 3-butan-2-yl-1,1-diethyl-1,3-diazinan-1-ium;3-tert-butyl-1,1-diethyl-1,3-diazinan-1-ium;1,1-diethyl-3-(2-methylbutan-2-yl)-1,3-diazinan-1-ium;7-ethyl-7-aza-5-azoniaspiro[4.5]decane;7-methyl-7-aza-5-azoniaspiro[4.5]decane;7-propyl-7-aza-5-azoniaspiro[4.5]decane.

Molecular Properties

• Compound Name: 3-butan-2-yl-1,1-diethyl-1,3-diazinan-1-ium;3-tert-butyl-1,1-diethyl-1,3-diazinan-1-ium;1,1-diethyl-3-(2-methylbutan-2-yl)-1,3-diazinan-1-ium;7-ethyl-7-aza-5-azoniaspiro[4.5]decane;7-methyl-7-aza-5-azoniaspiro[4.5]decane;7-propyl-7-aza-5-azoniaspiro[4.5]decane
• PubChem CID: 162288900
• Molecular Formula: C67H146N12+6
• Molecular Weight: 1119.99 g/mol
• Exact Mass: 1119.18
• IUPAC Name: 3-butan-2-yl-1,1-diethyl-1,3-diazinan-1-ium;3-tert-butyl-1,1-diethyl-1,3-diazinan-1-ium;1,1-diethyl-3-(2-methylbutan-2-yl)-1,3-diazinan-1-ium;7-ethyl-7-aza-5-azoniaspiro[4.5]decane;7-methyl-7-aza-5-azoniaspiro[4.5]decane;7-propyl-7-aza-5-azoniaspiro[4.5]decane
• SMILES: CCC(C)(C)N1CCC[N+](CC)(CC)C1.CCC(C)N1CCC[N+](CC)(CC)C1.CCCN1CCC[N+]2(CCCC2)C1.CCN1CCC[N+]2(CCCC2)C1.CC[N+]1(CC)CCCN(C(C)(C)C)C1.CN1CCC[N+]2(CCCC2)C1
• InChI: InChI=1S/C13H29N2.2C12H27N2.C11H23N2.C10H21N2.C9H19N2/c1-6-13(4,5)14-10-9-11-15(7-2,8-3)12-14;1-6-14(7-2)10-8-9-13(11-14)12(3,4)5;1-5-12(4)13-9-8-10-14(6-2,7-3)11-13;1-2-6-12-7-5-10-13(11-12)8-3-4-9-13;1-2-11-6-5-9-12(10-11)7-3-4-8-12;1-10-5-4-8-11(9-10)6-2-3-7-11/h6-12H2,1-5H3;6-11H2,1-5H3;12H,5-11H2,1-4H3;2-11H2,1H3;2-10H2,1H3;2-9H2,1H3/q6*+1
• InChIKey: LSCRFFFCSCOZHW-UHFFFAOYSA-N
• XLogP: 11.14
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1119.99
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1,1-diethyl-1,3-diazinan-1-ium;3-tert-butyl-1,1-diethyl-1,3-diazinan-1-ium;1,1-diethyl-3-(2-methylbutan-2-yl)-1,3-diazinan-1-ium;7-ethyl-7-aza-5-azoniaspiro[4.5]decane;7-methyl-7-aza-5-azoniaspiro[4.5]decane;7-propyl-7-aza-5-azoniaspiro[4.5]decane?

The IUPAC name of 3-butan-2-yl-1,1-diethyl-1,3-diazinan-1-ium;3-tert-butyl-1,1-diethyl-1,3-diazinan-1-ium;1,1-diethyl-3-(2-methylbutan-2-yl)-1,3-diazinan-1-ium;7-ethyl-7-aza-5-azoniaspiro[4.5]decane;7-methyl-7-aza-5-azoniaspiro[4.5]decane;7-propyl-7-aza-5-azoniaspiro[4.5]decane (CID 162288900) is 3-butan-2-yl-1,1-diethyl-1,3-diazinan-1-ium;3-tert-butyl-1,1-diethyl-1,3-diazinan-1-ium;1,1-diethyl-3-(2-methylbutan-2-yl)-1,3-diazinan-1-ium;7-ethyl-7-aza-5-azoniaspiro[4.5]decane;7-methyl-7-aza-5-azoniaspiro[4.5]decane;7-propyl-7-aza-5-azoniaspiro[4.5]decane.

What is the SMILES notation for 3-butan-2-yl-1,1-diethyl-1,3-diazinan-1-ium;3-tert-butyl-1,1-diethyl-1,3-diazinan-1-ium;1,1-diethyl-3-(2-methylbutan-2-yl)-1,3-diazinan-1-ium;7-ethyl-7-aza-5-azoniaspiro[4.5]decane;7-methyl-7-aza-5-azoniaspiro[4.5]decane;7-propyl-7-aza-5-azoniaspiro[4.5]decane?

The canonical SMILES for 3-butan-2-yl-1,1-diethyl-1,3-diazinan-1-ium;3-tert-butyl-1,1-diethyl-1,3-diazinan-1-ium;1,1-diethyl-3-(2-methylbutan-2-yl)-1,3-diazinan-1-ium;7-ethyl-7-aza-5-azoniaspiro[4.5]decane;7-methyl-7-aza-5-azoniaspiro[4.5]decane;7-propyl-7-aza-5-azoniaspiro[4.5]decane is CCC(C)(C)N1CCC[N+](CC)(CC)C1.CCC(C)N1CCC[N+](CC)(CC)C1.CCCN1CCC[N+]2(CCCC2)C1.CCN1CCC[N+]2(CCCC2)C1.CC[N+]1(CC)CCCN(C(C)(C)C)C1.CN1CCC[N+]2(CCCC2)C1.

What is the InChIKey of 3-butan-2-yl-1,1-diethyl-1,3-diazinan-1-ium;3-tert-butyl-1,1-diethyl-1,3-diazinan-1-ium;1,1-diethyl-3-(2-methylbutan-2-yl)-1,3-diazinan-1-ium;7-ethyl-7-aza-5-azoniaspiro[4.5]decane;7-methyl-7-aza-5-azoniaspiro[4.5]decane;7-propyl-7-aza-5-azoniaspiro[4.5]decane?

The InChIKey is LSCRFFFCSCOZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N2.2C12H27N2.C11H23N2.C10H21N2.C9H19N2/c1-6-13(4,5)14-10-9-11-15(7-2,8-3)12-14;1-6-14(7-2)10-8-9-13(11-14)12(3,4)5;1-5-12(4)13-9-8-10-14(6-2,7-3)11-13;1-2-6-12-7-5-10-13(11-12)8-3-4-9-13;1-2-11-6-5-9-12(10-11)7-3-4-8-12;1-10-5-4-8-11(9-10)6-2-3-7-11/h6-12H2,1-5H3;6-11H2,1-5H3;12H,5-11H2,1-4H3;2-11H2,1H3;2-10H2,1H3;2-9H2,1H3/q6*+1.

What are the key properties of 3-butan-2-yl-1,1-diethyl-1,3-diazinan-1-ium;3-tert-butyl-1,1-diethyl-1,3-diazinan-1-ium;1,1-diethyl-3-(2-methylbutan-2-yl)-1,3-diazinan-1-ium;7-ethyl-7-aza-5-azoniaspiro[4.5]decane;7-methyl-7-aza-5-azoniaspiro[4.5]decane;7-propyl-7-aza-5-azoniaspiro[4.5]decane?

3-butan-2-yl-1,1-diethyl-1,3-diazinan-1-ium;3-tert-butyl-1,1-diethyl-1,3-diazinan-1-ium;1,1-diethyl-3-(2-methylbutan-2-yl)-1,3-diazinan-1-ium;7-ethyl-7-aza-5-azoniaspiro[4.5]decane;7-methyl-7-aza-5-azoniaspiro[4.5]decane;7-propyl-7-aza-5-azoniaspiro[4.5]decane has a molecular weight of 1119.99 g/mol, XLogP of 11.14, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butan-2-yl-1,1-diethyl-1,3-diazinan-1-ium;3-tert-butyl-1,1-diethyl-1,3-diazinan-1-ium;1,1-diethyl-3-(2-methylbutan-2-yl)-1,3-diazinan-1-ium;7-ethyl-7-aza-5-azoniaspiro[4.5]decane;7-methyl-7-aza-5-azoniaspiro[4.5]decane;7-propyl-7-aza-5-azoniaspiro[4.5]decane is sourced from PubChem (CID 162288900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).