2,2-bis(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)decanedioic acid diiodide

C28H50I2N2O4 — CID 70156589

IUPAC2,2-bis(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)decanedioic acid diiodide
SMILESC[N+]1(C)C2CCC1CC(C(CCCCCCCC(=O)O)(C(=O)O)C1CC3CCC(C1)[N+]3(C)C)C2.[I-].[I-]
InChIInChI=1S/C28H48N2O4.2HI/c1-29(2)22-11-12-23(29)17-20(16-22)28(27(33)34,15-9-7-5-6-8-10-26(31)32)21-18-24-13-14-25(19-21)30(24,3)4;;/h20-25H,5-19H2,1-4H3;2*1H
InChIKeyFPLBMQSHVMWZTO-UHFFFAOYSA-N
MW732.53 g/mol
LogP-1.08
Rot. Bonds11

About 2,2-bis(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)decanedioic acid diiodide

2,2-bis(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)decanedioic acid diiodide (PubChem CID 70156589) has the molecular formula C28H50I2N2O4 and a molecular weight of 732.53 g/mol. Its IUPAC name is 2,2-bis(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)decanedioic acid diiodide.

Molecular Properties

Compound Name2,2-bis(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)decanedioic acid diiodide
PubChem CID70156589
Molecular FormulaC28H50I2N2O4
Molecular Weight732.53 g/mol
Exact Mass732.19
IUPAC Name2,2-bis(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)decanedioic acid diiodide
SMILESC[N+]1(C)C2CCC1CC(C(CCCCCCCC(=O)O)(C(=O)O)C1CC3CCC(C1)[N+]3(C)C)C2.[I-].[I-]
InChIInChI=1S/C28H48N2O4.2HI/c1-29(2)22-11-12-23(29)17-20(16-22)28(27(33)34,15-9-7-5-6-8-10-26(31)32)21-18-24-13-14-25(19-21)30(24,3)4;;/h20-25H,5-19H2,1-4H3;2*1H
InChIKeyFPLBMQSHVMWZTO-UHFFFAOYSA-N
XLogP-1.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.53
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)decanedioic acid
CID 22615856
2,2-di(cyclododecyl)dodecanedioic acid
CID 121470791
2,2-bis(1-hydroxypiperidin-4-yl)decanedioic acid
CID 19780675
2,2-bis(2,2,6,6-tetramethylpiperidin-4-yl)nonanedioic acid
CID 21293228
azane;2,2-bis(2,2,6,6-tetramethylpiperidin-4-yl)decanedioic acid
CID 118368680
2,2-bis(2,2,6,6-tetramethylpiperidin-4-yl)heptanedioic acid
CID 21293230
2-methyl-2-piperidin-4-yldecanedioic acid
CID 67134863
16,16,16-trihydroxyhexadecanoic acid
CID 57274124
2,2-dimethyloctanedioic acid
CID 21225473
2,2-dimethylicosanedioic acid
CID 87760954
2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-di(docosyl)nonanedioic acid
CID 88541334

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)decanedioic acid diiodide?
The IUPAC name of 2,2-bis(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)decanedioic acid diiodide (CID 70156589) is 2,2-bis(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)decanedioic acid diiodide.
What is the SMILES notation for 2,2-bis(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)decanedioic acid diiodide?
The canonical SMILES for 2,2-bis(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)decanedioic acid diiodide is C[N+]1(C)C2CCC1CC(C(CCCCCCCC(=O)O)(C(=O)O)C1CC3CCC(C1)[N+]3(C)C)C2.[I-].[I-].
What is the InChIKey of 2,2-bis(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)decanedioic acid diiodide?
The InChIKey is FPLBMQSHVMWZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N2O4.2HI/c1-29(2)22-11-12-23(29)17-20(16-22)28(27(33)34,15-9-7-5-6-8-10-26(31)32)21-18-24-13-14-25(19-21)30(24,3)4;;/h20-25H,5-19H2,1-4H3;2*1H.
What are the key properties of 2,2-bis(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)decanedioic acid diiodide?
2,2-bis(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)decanedioic acid diiodide has a molecular weight of 732.53 g/mol, XLogP of -1.08, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)decanedioic acid diiodide is sourced from PubChem (CID 70156589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).