2-[1-[12-[4-(2-hydroxybutan-2-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]butan-2-ol dibromide

C30H50Br2N2O2 — CID 10555985

IUPAC2-[1-[12-[4-(2-hydroxybutan-2-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]butan-2-ol dibromide
SMILESCCC(C)(O)c1cc[n+](CCCCCCCCCCCC[n+]2ccc(C(C)(O)CC)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C30H50N2O2.2BrH/c1-5-29(3,33)27-17-23-31(24-18-27)21-15-13-11-9-7-8-10-12-14-16-22-32-25-19-28(20-26-32)30(4,34)6-2;;/h17-20,23-26,33-34H,5-16,21-22H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyXSVFLVOIFVRBPT-UHFFFAOYSA-L
MW630.55 g/mol
LogP0.11
Rot. Bonds17

About 2-[1-[12-[4-(2-hydroxybutan-2-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]butan-2-ol dibromide

2-[1-[12-[4-(2-hydroxybutan-2-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]butan-2-ol dibromide (PubChem CID 10555985) has the molecular formula C30H50Br2N2O2 and a molecular weight of 630.55 g/mol. Its IUPAC name is 2-[1-[12-[4-(2-hydroxybutan-2-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]butan-2-ol dibromide.

Molecular Properties

Compound Name2-[1-[12-[4-(2-hydroxybutan-2-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]butan-2-ol dibromide
PubChem CID10555985
Molecular FormulaC30H50Br2N2O2
Molecular Weight630.55 g/mol
Exact Mass628.22
IUPAC Name2-[1-[12-[4-(2-hydroxybutan-2-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]butan-2-ol dibromide
SMILESCCC(C)(O)c1cc[n+](CCCCCCCCCCCC[n+]2ccc(C(C)(O)CC)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C30H50N2O2.2BrH/c1-5-29(3,33)27-17-23-31(24-18-27)21-15-13-11-9-7-8-10-12-14-16-22-32-25-19-28(20-26-32)30(4,34)6-2;;/h17-20,23-26,33-34H,5-16,21-22H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyXSVFLVOIFVRBPT-UHFFFAOYSA-L
XLogP0.11
TPSA48.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.55
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[1-[12-[4-(2-hydroxybutan-2-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]butan-2-ol dibromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pirmenol
CID 65502
Metyrapol
CID 161210
1,1'-Diheptyl-4,4'-bipyridinium dibromide
CID 80262
Pirmenol Hydrochloride
CID 65501
alpha,alpha-Diphenyl-4-pyridinemethanol
CID 74177
1,1-Diphenyl-2-(3-pyridinyl)ethanol
CID 238376
1,1-Diphenyl-2-pyridin-4-ylethanol
CID 303194
1,1'-Dioctadecyl-4,4'-bipyridinium dibromide
CID 11354839
2-Phenyl-1,1-di(pyridin-3-yl)ethanol
CID 46885546
2-(Dimethylamino)-2-phenyl-1,1-di(pyridin-3-yl)ethanol
CID 11638319
2-(Diethylamino)-2-phenyl-1,1-di(pyridin-3-yl)ethanol
CID 46885587
1,2-Di-4-pyridinyl-1,2-ethanediol
CID 95639

Frequently Asked Questions

What is the IUPAC name of 2-[1-[12-[4-(2-hydroxybutan-2-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]butan-2-ol dibromide?
The IUPAC name of 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) is 2-[1-[12-[4-(2-hydroxybutan-2-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]butan-2-ol dibromide.
What is the SMILES notation for 2-[1-[12-[4-(2-hydroxybutan-2-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]butan-2-ol dibromide?
The canonical SMILES for 2-[1-[12-[4-(2-hydroxybutan-2-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]butan-2-ol dibromide is CCC(C)(O)c1cc[n+](CCCCCCCCCCCC[n+]2ccc(C(C)(O)CC)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 2-[1-[12-[4-(2-hydroxybutan-2-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]butan-2-ol dibromide?
The InChIKey is XSVFLVOIFVRBPT-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H50N2O2.2BrH/c1-5-29(3,33)27-17-23-31(24-18-27)21-15-13-11-9-7-8-10-12-14-16-22-32-25-19-28(20-26-32)30(4,34)6-2;;/h17-20,23-26,33-34H,5-16,21-22H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 2-[1-[12-[4-(2-hydroxybutan-2-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]butan-2-ol dibromide?
2-[1-[12-[4-(2-hydroxybutan-2-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]butan-2-ol dibromide has a molecular weight of 630.55 g/mol, XLogP of 0.11, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[12-[4-(2-hydroxybutan-2-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]butan-2-ol dibromide is sourced from PubChem (CID 10555985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).