4-butan-2-ylpyridine;3-[4-[5-(1-butylpyridin-1-ium-4-yl)heptan-2-yl]pyridin-1-ium-1-yl]propyl-trimethoxysilane;methane

C40H75N3O3Si+2 — CID 157252927

IUPAC4-butan-2-ylpyridine;3-[4-[5-(1-butylpyridin-1-ium-4-yl)heptan-2-yl]pyridin-1-ium-1-yl]propyl-trimethoxysilane;methane
SMILESC.C.C.C.CCC(C)c1ccncc1.CCCC[n+]1ccc(C(CC)CCC(C)c2cc[n+](CCC[Si](OC)(OC)OC)cc2)cc1
InChIInChI=1S/C27H46N2O3Si.C9H13N.4CH4/c1-7-9-17-28-21-15-27(16-22-28)25(8-2)12-11-24(3)26-13-19-29(20-14-26)18-10-23-33(30-4,31-5)32-6;1-3-8(2)9-4-6-10-7-5-9;;;;/h13-16,19-22,24-25H,7-12,17-18,23H2,1-6H3;4-8H,3H2,1-2H3;4*1H4/q+2;;;;;
InChIKeyAWNVROFJIOXJMB-UHFFFAOYSA-N
MW674.14 g/mol
LogP10.55
Rot. Bonds18

About 4-butan-2-ylpyridine;3-[4-[5-(1-butylpyridin-1-ium-4-yl)heptan-2-yl]pyridin-1-ium-1-yl]propyl-trimethoxysilane;methane

4-butan-2-ylpyridine;3-[4-[5-(1-butylpyridin-1-ium-4-yl)heptan-2-yl]pyridin-1-ium-1-yl]propyl-trimethoxysilane;methane (PubChem CID 157252927) has the molecular formula C40H75N3O3Si+2 and a molecular weight of 674.14 g/mol. Its IUPAC name is 4-butan-2-ylpyridine;3-[4-[5-(1-butylpyridin-1-ium-4-yl)heptan-2-yl]pyridin-1-ium-1-yl]propyl-trimethoxysilane;methane.

Molecular Properties

Compound Name4-butan-2-ylpyridine;3-[4-[5-(1-butylpyridin-1-ium-4-yl)heptan-2-yl]pyridin-1-ium-1-yl]propyl-trimethoxysilane;methane
PubChem CID157252927
Molecular FormulaC40H75N3O3Si+2
Molecular Weight674.14 g/mol
Exact Mass673.56
IUPAC Name4-butan-2-ylpyridine;3-[4-[5-(1-butylpyridin-1-ium-4-yl)heptan-2-yl]pyridin-1-ium-1-yl]propyl-trimethoxysilane;methane
SMILESC.C.C.C.CCC(C)c1ccncc1.CCCC[n+]1ccc(C(CC)CCC(C)c2cc[n+](CCC[Si](OC)(OC)OC)cc2)cc1
InChIInChI=1S/C27H46N2O3Si.C9H13N.4CH4/c1-7-9-17-28-21-15-27(16-22-28)25(8-2)12-11-24(3)26-13-19-29(20-14-26)18-10-23-33(30-4,31-5)32-6;1-3-8(2)9-4-6-10-7-5-9;;;;/h13-16,19-22,24-25H,7-12,17-18,23H2,1-6H3;4-8H,3H2,1-2H3;4*1H4/q+2;;;;;
InChIKeyAWNVROFJIOXJMB-UHFFFAOYSA-N
XLogP10.55
TPSA48.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.14
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-butan-2-ylpyridine;3-[4-[5-(1-butylpyridin-1-ium-4-yl)heptan-2-yl]pyridin-1-ium-1-yl]propyl-trimethoxysilane;methane with MolForge

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Launch Full Analysis

Related Compounds

1-butyl-4-hexadecan-7-ylpyridin-1-ium chloride
CID 23338467
N,N-dibutyl-1-(3-trimethoxysilylpropyl)pyridin-1-ium-4-amine chloride
CID 19897981
sodium;4-butan-2-ylbenzenesulfonate;6-[4-(5-pyridin-4-ylhexan-3-yl)pyridin-1-ium-1-yl]hexanoic acid
CID 157302763
4-[(2S)-pentan-2-yl]pyridine
CID 166675231
3-[4-[7-[1-[2-(2-methoxyethoxy)ethyl]pyridin-1-ium-4-yl]-3,9-dipyridin-4-yldecan-5-yl]pyridin-1-ium-1-yl]propane-1-sulfonate chloride
CID 159166280
4-(1-ethyl-3-pyridin-4-ylbutyl)pyridine
CID 18346387
4-tritriacontan-17-yl-1-[5-(4-tritriacontan-17-ylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium dichloride
CID 11804430
3-[4-(7-phenyl-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid
CID 20823483
1-butyl-4-pyridin-4-ylpyridin-1-ium bromide
CID 14219812
1-hexyl-4-nonan-5-ylpyridin-1-ium
CID 71367879
zinc tetrakis(4-pentan-3-ylpyridine)
CID 50909730
1-butan-2-yl-4-octan-4-ylbenzene
CID 123736908

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylpyridine;3-[4-[5-(1-butylpyridin-1-ium-4-yl)heptan-2-yl]pyridin-1-ium-1-yl]propyl-trimethoxysilane;methane?
The IUPAC name of 4-butan-2-ylpyridine;3-[4-[5-(1-butylpyridin-1-ium-4-yl)heptan-2-yl]pyridin-1-ium-1-yl]propyl-trimethoxysilane;methane (CID 157252927) is 4-butan-2-ylpyridine;3-[4-[5-(1-butylpyridin-1-ium-4-yl)heptan-2-yl]pyridin-1-ium-1-yl]propyl-trimethoxysilane;methane.
What is the SMILES notation for 4-butan-2-ylpyridine;3-[4-[5-(1-butylpyridin-1-ium-4-yl)heptan-2-yl]pyridin-1-ium-1-yl]propyl-trimethoxysilane;methane?
The canonical SMILES for 4-butan-2-ylpyridine;3-[4-[5-(1-butylpyridin-1-ium-4-yl)heptan-2-yl]pyridin-1-ium-1-yl]propyl-trimethoxysilane;methane is C.C.C.C.CCC(C)c1ccncc1.CCCC[n+]1ccc(C(CC)CCC(C)c2cc[n+](CCC[Si](OC)(OC)OC)cc2)cc1.
What is the InChIKey of 4-butan-2-ylpyridine;3-[4-[5-(1-butylpyridin-1-ium-4-yl)heptan-2-yl]pyridin-1-ium-1-yl]propyl-trimethoxysilane;methane?
The InChIKey is AWNVROFJIOXJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2O3Si.C9H13N.4CH4/c1-7-9-17-28-21-15-27(16-22-28)25(8-2)12-11-24(3)26-13-19-29(20-14-26)18-10-23-33(30-4,31-5)32-6;1-3-8(2)9-4-6-10-7-5-9;;;;/h13-16,19-22,24-25H,7-12,17-18,23H2,1-6H3;4-8H,3H2,1-2H3;4*1H4/q+2;;;;;.
What are the key properties of 4-butan-2-ylpyridine;3-[4-[5-(1-butylpyridin-1-ium-4-yl)heptan-2-yl]pyridin-1-ium-1-yl]propyl-trimethoxysilane;methane?
4-butan-2-ylpyridine;3-[4-[5-(1-butylpyridin-1-ium-4-yl)heptan-2-yl]pyridin-1-ium-1-yl]propyl-trimethoxysilane;methane has a molecular weight of 674.14 g/mol, XLogP of 10.55, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylpyridine;3-[4-[5-(1-butylpyridin-1-ium-4-yl)heptan-2-yl]pyridin-1-ium-1-yl]propyl-trimethoxysilane;methane is sourced from PubChem (CID 157252927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).