1-decyl-3-[9-(1-decylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]pyridin-1-ium dibromide

C37H60Br2N2O4 — CID 86294551

IUPAC1-decyl-3-[9-(1-decylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]pyridin-1-ium dibromide
SMILESCCCCCCCCCC[n+]1ccc(C2OCC3(CO2)COC(c2ccc[n+](CCCCCCCCCC)c2)OC3)cc1.[Br-].[Br-]
InChIInChI=1S/C37H60N2O4.2BrH/c1-3-5-7-9-11-13-15-17-23-38-26-21-33(22-27-38)35-40-29-37(30-41-35)31-42-36(43-32-37)34-20-19-25-39(28-34)24-18-16-14-12-10-8-6-4-2;;/h19-22,25-28,35-36H,3-18,23-24,29-32H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyIALOKWPXBUSYHR-UHFFFAOYSA-L
MW756.70 g/mol
LogP2.33
Rot. Bonds20

About 1-decyl-3-[9-(1-decylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]pyridin-1-ium dibromide

1-decyl-3-[9-(1-decylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]pyridin-1-ium dibromide (PubChem CID 86294551) has the molecular formula C37H60Br2N2O4 and a molecular weight of 756.70 g/mol. Its IUPAC name is 1-decyl-3-[9-(1-decylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]pyridin-1-ium dibromide.

Molecular Properties

Compound Name1-decyl-3-[9-(1-decylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]pyridin-1-ium dibromide
PubChem CID86294551
Molecular FormulaC37H60Br2N2O4
Molecular Weight756.70 g/mol
Exact Mass754.29
IUPAC Name1-decyl-3-[9-(1-decylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]pyridin-1-ium dibromide
SMILESCCCCCCCCCC[n+]1ccc(C2OCC3(CO2)COC(c2ccc[n+](CCCCCCCCCC)c2)OC3)cc1.[Br-].[Br-]
InChIInChI=1S/C37H60N2O4.2BrH/c1-3-5-7-9-11-13-15-17-23-38-26-21-33(22-27-38)35-40-29-37(30-41-35)31-42-36(43-32-37)34-20-19-25-39(28-34)24-18-16-14-12-10-8-6-4-2;;/h19-22,25-28,35-36H,3-18,23-24,29-32H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyIALOKWPXBUSYHR-UHFFFAOYSA-L
XLogP2.33
TPSA44.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500756.70
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-decyl-3-[9-(1-decylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]pyridin-1-ium dibromide with MolForge

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Related Compounds

1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]pyridin-1-ium
CID 86294160
1-dodecyl-4-[3-(1-dodecylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]pyridin-1-ium
CID 86294343
1-tetradecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide
CID 118708472
3,9-bis(4-octadecylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 139895760
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
3-hexadecyl-1-octadecylpyridin-1-ium
CID 69395043
3-butyl-1-hexadecylpyridin-1-ium
CID 69391952
3-ethyl-1-octylpyridin-1-ium fluoride
CID 171570850
3-butyl-1-heptadecylpyridin-1-ium
CID 69395997
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
3-decyl-1-nonylpyridin-1-ium
CID 69391901
3-bromo-1-hexadecylpyridin-1-ium bromide
CID 129286173

Frequently Asked Questions

What is the IUPAC name of 1-decyl-3-[9-(1-decylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]pyridin-1-ium dibromide?
The IUPAC name of 1-decyl-3-[9-(1-decylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]pyridin-1-ium dibromide (CID 86294551) is 1-decyl-3-[9-(1-decylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]pyridin-1-ium dibromide.
What is the SMILES notation for 1-decyl-3-[9-(1-decylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]pyridin-1-ium dibromide?
The canonical SMILES for 1-decyl-3-[9-(1-decylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]pyridin-1-ium dibromide is CCCCCCCCCC[n+]1ccc(C2OCC3(CO2)COC(c2ccc[n+](CCCCCCCCCC)c2)OC3)cc1.[Br-].[Br-].
What is the InChIKey of 1-decyl-3-[9-(1-decylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]pyridin-1-ium dibromide?
The InChIKey is IALOKWPXBUSYHR-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H60N2O4.2BrH/c1-3-5-7-9-11-13-15-17-23-38-26-21-33(22-27-38)35-40-29-37(30-41-35)31-42-36(43-32-37)34-20-19-25-39(28-34)24-18-16-14-12-10-8-6-4-2;;/h19-22,25-28,35-36H,3-18,23-24,29-32H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-decyl-3-[9-(1-decylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]pyridin-1-ium dibromide?
1-decyl-3-[9-(1-decylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]pyridin-1-ium dibromide has a molecular weight of 756.70 g/mol, XLogP of 2.33, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-3-[9-(1-decylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]pyridin-1-ium dibromide is sourced from PubChem (CID 86294551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).