1,6-ditert-butyl-4,4,9,9-tetrakis(2-methylpropyl)-1,6-diaza-4,9-diazoniaspiro[4.4]nonane

C29H62N4+2 — CID 158376537

IUPAC1,6-ditert-butyl-4,4,9,9-tetrakis(2-methylpropyl)-1,6-diaza-4,9-diazoniaspiro[4.4]nonane
SMILESCC(C)C[N+]1(CC(C)C)CCN(C(C)(C)C)C12N(C(C)(C)C)CC[N+]2(CC(C)C)CC(C)C
InChIInChI=1S/C29H62N4/c1-23(2)19-32(20-24(3)4)17-15-30(27(9,10)11)29(32)31(28(12,13)14)16-18-33(29,21-25(5)6)22-26(7)8/h23-26H,15-22H2,1-14H3/q+2
InChIKeyMAWYBVZZRGBWGQ-UHFFFAOYSA-N
MW466.84 g/mol
LogP6.08
Rot. Bonds8

About 1,6-ditert-butyl-4,4,9,9-tetrakis(2-methylpropyl)-1,6-diaza-4,9-diazoniaspiro[4.4]nonane

1,6-ditert-butyl-4,4,9,9-tetrakis(2-methylpropyl)-1,6-diaza-4,9-diazoniaspiro[4.4]nonane (PubChem CID 158376537) has the molecular formula C29H62N4+2 and a molecular weight of 466.84 g/mol. Its IUPAC name is 1,6-ditert-butyl-4,4,9,9-tetrakis(2-methylpropyl)-1,6-diaza-4,9-diazoniaspiro[4.4]nonane.

Molecular Properties

Compound Name1,6-ditert-butyl-4,4,9,9-tetrakis(2-methylpropyl)-1,6-diaza-4,9-diazoniaspiro[4.4]nonane
PubChem CID158376537
Molecular FormulaC29H62N4+2
Molecular Weight466.84 g/mol
Exact Mass466.50
IUPAC Name1,6-ditert-butyl-4,4,9,9-tetrakis(2-methylpropyl)-1,6-diaza-4,9-diazoniaspiro[4.4]nonane
SMILESCC(C)C[N+]1(CC(C)C)CCN(C(C)(C)C)C12N(C(C)(C)C)CC[N+]2(CC(C)C)CC(C)C
InChIInChI=1S/C29H62N4/c1-23(2)19-32(20-24(3)4)17-15-30(27(9,10)11)29(32)31(28(12,13)14)16-18-33(29,21-25(5)6)22-26(7)8/h23-26H,15-22H2,1-14H3/q+2
InChIKeyMAWYBVZZRGBWGQ-UHFFFAOYSA-N
XLogP6.08
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.84
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,6-ditert-butyl-4,4,9,9-tetrakis(2-methylpropyl)-1,6-diaza-4,9-diazoniaspiro[4.4]nonane?
The IUPAC name of 1,6-ditert-butyl-4,4,9,9-tetrakis(2-methylpropyl)-1,6-diaza-4,9-diazoniaspiro[4.4]nonane (CID 158376537) is 1,6-ditert-butyl-4,4,9,9-tetrakis(2-methylpropyl)-1,6-diaza-4,9-diazoniaspiro[4.4]nonane.
What is the SMILES notation for 1,6-ditert-butyl-4,4,9,9-tetrakis(2-methylpropyl)-1,6-diaza-4,9-diazoniaspiro[4.4]nonane?
The canonical SMILES for 1,6-ditert-butyl-4,4,9,9-tetrakis(2-methylpropyl)-1,6-diaza-4,9-diazoniaspiro[4.4]nonane is CC(C)C[N+]1(CC(C)C)CCN(C(C)(C)C)C12N(C(C)(C)C)CC[N+]2(CC(C)C)CC(C)C.
What is the InChIKey of 1,6-ditert-butyl-4,4,9,9-tetrakis(2-methylpropyl)-1,6-diaza-4,9-diazoniaspiro[4.4]nonane?
The InChIKey is MAWYBVZZRGBWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H62N4/c1-23(2)19-32(20-24(3)4)17-15-30(27(9,10)11)29(32)31(28(12,13)14)16-18-33(29,21-25(5)6)22-26(7)8/h23-26H,15-22H2,1-14H3/q+2.
What are the key properties of 1,6-ditert-butyl-4,4,9,9-tetrakis(2-methylpropyl)-1,6-diaza-4,9-diazoniaspiro[4.4]nonane?
1,6-ditert-butyl-4,4,9,9-tetrakis(2-methylpropyl)-1,6-diaza-4,9-diazoniaspiro[4.4]nonane has a molecular weight of 466.84 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-ditert-butyl-4,4,9,9-tetrakis(2-methylpropyl)-1,6-diaza-4,9-diazoniaspiro[4.4]nonane is sourced from PubChem (CID 158376537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).