4-tert-butyl-1-[11-(4-tert-butylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium dibromide

C29H48Br2N2 — CID 53320727

IUPAC4-tert-butyl-1-[11-(4-tert-butylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium dibromide
SMILESCC(C)(C)c1cc[n+](CCCCCCCCCCC[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C29H48N2.2BrH/c1-28(2,3)26-16-22-30(23-17-26)20-14-12-10-8-7-9-11-13-15-21-31-24-18-27(19-25-31)29(4,5)6;;/h16-19,22-25H,7-15,20-21H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyHGNIOJCRLLPPBN-UHFFFAOYSA-L
MW584.53 g/mol
LogP1.08
Rot. Bonds12

About 4-tert-butyl-1-[11-(4-tert-butylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium dibromide

4-tert-butyl-1-[11-(4-tert-butylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium dibromide (PubChem CID 53320727) has the molecular formula C29H48Br2N2 and a molecular weight of 584.53 g/mol. Its IUPAC name is 4-tert-butyl-1-[11-(4-tert-butylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium dibromide.

Molecular Properties

Compound Name4-tert-butyl-1-[11-(4-tert-butylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium dibromide
PubChem CID53320727
Molecular FormulaC29H48Br2N2
Molecular Weight584.53 g/mol
Exact Mass582.22
IUPAC Name4-tert-butyl-1-[11-(4-tert-butylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium dibromide
SMILESCC(C)(C)c1cc[n+](CCCCCCCCCCC[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C29H48N2.2BrH/c1-28(2,3)26-16-22-30(23-17-26)20-14-12-10-8-7-9-11-13-15-21-31-24-18-27(19-25-31)29(4,5)6;;/h16-19,22-25H,7-15,20-21H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyHGNIOJCRLLPPBN-UHFFFAOYSA-L
XLogP1.08
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.53
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[12-[4-(2-hydroxybutan-2-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]butan-2-ol dibromide
CID 10555985
4-tert-butyl-1-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate
CID 11612532
4-methyl-1-[7-(4-methylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dibromide
CID 10527247
4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 10813744
4-tert-butyl-1-[[4-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium
CID 53320732
4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)decyl]pyridin-1-ium;tetrahydrobromide
CID 174105717
N-[(4-tert-butylphenyl)methyl]-5-[4-[2-[1-[5-[(4-tert-butylphenyl)methylamino]pentyl]pyridin-1-ium-4-yl]ethyl]pyridin-1-ium-1-yl]pentan-1-amine
CID 102320897
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
1-decylpyridin-1-ium-4-amine bromide
CID 44656372
9-(4-methylpyridin-1-ium-1-yl)nonane-1-thiol bromide
CID 118937422
1-methyl-4-[1-[12-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 101013957
1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[11-(4-tert-butylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium dibromide?
The IUPAC name of 4-tert-butyl-1-[11-(4-tert-butylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium dibromide (CID 53320727) is 4-tert-butyl-1-[11-(4-tert-butylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium dibromide.
What is the SMILES notation for 4-tert-butyl-1-[11-(4-tert-butylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium dibromide?
The canonical SMILES for 4-tert-butyl-1-[11-(4-tert-butylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium dibromide is CC(C)(C)c1cc[n+](CCCCCCCCCCC[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 4-tert-butyl-1-[11-(4-tert-butylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium dibromide?
The InChIKey is HGNIOJCRLLPPBN-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H48N2.2BrH/c1-28(2,3)26-16-22-30(23-17-26)20-14-12-10-8-7-9-11-13-15-21-31-24-18-27(19-25-31)29(4,5)6;;/h16-19,22-25H,7-15,20-21H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of 4-tert-butyl-1-[11-(4-tert-butylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium dibromide?
4-tert-butyl-1-[11-(4-tert-butylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium dibromide has a molecular weight of 584.53 g/mol, XLogP of 1.08, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[11-(4-tert-butylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium dibromide is sourced from PubChem (CID 53320727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).