methane;1-(3-phenylpropyl)-4-[1-[3-[4-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium

C44H56N4+4 — CID 158181985

IUPACmethane;1-(3-phenylpropyl)-4-[1-[3-[4-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESC.C.C.c1ccc(CCC[n+]2ccc(-c3cc[n+](CCC[n+]4ccc(-c5cc[n+](CCCc6ccccc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C41H44N4.3CH4/c1-3-10-36(11-4-1)14-7-24-42-28-16-38(17-29-42)40-20-32-44(33-21-40)26-9-27-45-34-22-41(23-35-45)39-18-30-43(31-19-39)25-8-15-37-12-5-2-6-13-37;;;/h1-6,10-13,16-23,28-35H,7-9,14-15,24-27H2;3*1H4/q+4;;;
InChIKeyRYETZVHFUYUFKM-UHFFFAOYSA-N
MW640.96 g/mol
LogP8.43
Rot. Bonds14

About methane;1-(3-phenylpropyl)-4-[1-[3-[4-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium

methane;1-(3-phenylpropyl)-4-[1-[3-[4-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 158181985) has the molecular formula C44H56N4+4 and a molecular weight of 640.96 g/mol. Its IUPAC name is methane;1-(3-phenylpropyl)-4-[1-[3-[4-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

Compound Namemethane;1-(3-phenylpropyl)-4-[1-[3-[4-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium
PubChem CID158181985
Molecular FormulaC44H56N4+4
Molecular Weight640.96 g/mol
Exact Mass640.45
IUPAC Namemethane;1-(3-phenylpropyl)-4-[1-[3-[4-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESC.C.C.c1ccc(CCC[n+]2ccc(-c3cc[n+](CCC[n+]4ccc(-c5cc[n+](CCCc6ccccc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C41H44N4.3CH4/c1-3-10-36(11-4-1)14-7-24-42-28-16-38(17-29-42)40-20-32-44(33-21-40)26-9-27-45-34-22-41(23-35-45)39-18-30-43(31-19-39)25-8-15-37-12-5-2-6-13-37;;;/h1-6,10-13,16-23,28-35H,7-9,14-15,24-27H2;3*1H4/q+4;;;
InChIKeyRYETZVHFUYUFKM-UHFFFAOYSA-N
XLogP8.43
TPSA15.52 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.96
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze methane;1-(3-phenylpropyl)-4-[1-[3-[4-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium with MolForge

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Related Compounds

methane;4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium
CID 158903666
4-methyl-1-[5-(4-phenylphenyl)pentyl]pyridin-1-ium bromide
CID 24781680
4-phenyl-1-[2-(4-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
CID 3650539
methane;4-phenylbutylbenzene
CID 173386802
1-butyl-4-phenylpyridin-1-ium
CID 14317875
1-(3-phenylpropyl)-3,4-dipropylpyridin-1-ium
CID 69395503
4-(3-pyridin-1-ium-1-ylpropyl)phenolate
CID 101142050
1-docosylpyridin-1-ium;dodecylbenzene
CID 175305615
4-phenylbutylbenzene
CID 141301927
4-methyl-1-(2-phenylethyl)pyridin-1-ium bromide
CID 19969323
1-methyl-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate
CID 11525231
1-benzyl-4-phenylpyridin-1-ium chloride
CID 10468957

Frequently Asked Questions

What is the IUPAC name of methane;1-(3-phenylpropyl)-4-[1-[3-[4-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The IUPAC name of methane;1-(3-phenylpropyl)-4-[1-[3-[4-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium (CID 158181985) is methane;1-(3-phenylpropyl)-4-[1-[3-[4-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium.
What is the SMILES notation for methane;1-(3-phenylpropyl)-4-[1-[3-[4-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The canonical SMILES for methane;1-(3-phenylpropyl)-4-[1-[3-[4-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium is C.C.C.c1ccc(CCC[n+]2ccc(-c3cc[n+](CCC[n+]4ccc(-c5cc[n+](CCCc6ccccc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of methane;1-(3-phenylpropyl)-4-[1-[3-[4-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The InChIKey is RYETZVHFUYUFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N4.3CH4/c1-3-10-36(11-4-1)14-7-24-42-28-16-38(17-29-42)40-20-32-44(33-21-40)26-9-27-45-34-22-41(23-35-45)39-18-30-43(31-19-39)25-8-15-37-12-5-2-6-13-37;;;/h1-6,10-13,16-23,28-35H,7-9,14-15,24-27H2;3*1H4/q+4;;;.
What are the key properties of methane;1-(3-phenylpropyl)-4-[1-[3-[4-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium?
methane;1-(3-phenylpropyl)-4-[1-[3-[4-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 640.96 g/mol, XLogP of 8.43, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-(3-phenylpropyl)-4-[1-[3-[4-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 158181985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).