bis(dimethyl-bis[(1-methylpyridin-1-ium-2-yl)methyl]azanium);pentane

C37H60N6+6 — CID 90993522

IUPACbis(dimethyl-bis[(1-methylpyridin-1-ium-2-yl)methyl]azanium);pentane
SMILESCCCCC.C[n+]1ccccc1C[N+](C)(C)Cc1cccc[n+]1C.C[n+]1ccccc1C[N+](C)(C)Cc1cccc[n+]1C
InChIInChI=1S/2C16H24N3.C5H12/c2*1-17-11-7-5-9-15(17)13-19(3,4)14-16-10-6-8-12-18(16)2;1-3-5-4-2/h2*5-12H,13-14H2,1-4H3;3-5H2,1-2H3/q2*+3;
InChIKeyWGJUAUUNLZNYPY-UHFFFAOYSA-N
MW588.93 g/mol
LogP4.42
Rot. Bonds10

About bis(dimethyl-bis[(1-methylpyridin-1-ium-2-yl)methyl]azanium);pentane

bis(dimethyl-bis[(1-methylpyridin-1-ium-2-yl)methyl]azanium);pentane (PubChem CID 90993522) has the molecular formula C37H60N6+6 and a molecular weight of 588.93 g/mol. Its IUPAC name is bis(dimethyl-bis[(1-methylpyridin-1-ium-2-yl)methyl]azanium);pentane.

Molecular Properties

Compound Namebis(dimethyl-bis[(1-methylpyridin-1-ium-2-yl)methyl]azanium);pentane
PubChem CID90993522
Molecular FormulaC37H60N6+6
Molecular Weight588.93 g/mol
Exact Mass588.48
IUPAC Namebis(dimethyl-bis[(1-methylpyridin-1-ium-2-yl)methyl]azanium);pentane
SMILESCCCCC.C[n+]1ccccc1C[N+](C)(C)Cc1cccc[n+]1C.C[n+]1ccccc1C[N+](C)(C)Cc1cccc[n+]1C
InChIInChI=1S/2C16H24N3.C5H12/c2*1-17-11-7-5-9-15(17)13-19(3,4)14-16-10-6-8-12-18(16)2;1-3-5-4-2/h2*5-12H,13-14H2,1-4H3;3-5H2,1-2H3/q2*+3;
InChIKeyWGJUAUUNLZNYPY-UHFFFAOYSA-N
XLogP4.42
TPSA15.52 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.93
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-butyl-1-methylpyridin-1-ium chloride
CID 66655977
1-methyl-2-tetradecylpyridin-1-ium bromide
CID 57359904
1-methyl-2-[3-(1-methylpyridin-1-ium-2-yl)propyl]pyridin-1-ium
CID 58017438
N-butyl-2-(1-methylpyridin-1-ium-2-yl)acetamide
CID 71420034
1-methyl-2-[[(1-methylpyridin-1-ium-2-yl)methyldisulfanyl]methyl]pyridin-1-ium diiodide
CID 172728060
1-methyl-2-(4-methylpentyl)pyridin-1-ium
CID 58357284
iodomethane;(1-methylpyridin-1-ium-2-yl)methanamine;iodide
CID 158947116
1-methyl-2-[2-[2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]pyridin-1-ium
CID 139533756
tert-butyl-dimethyl-[(1-methylpyridin-1-ium-2-yl)methyl]germane
CID 139102151
2-[(4-methoxyphenoxy)methyl]-1-methylpyridin-1-ium
CID 852380
1-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium dichloride
CID 69331009
1-methyl-2-(phenylselanylmethyl)pyridin-1-ium
CID 51358024

Frequently Asked Questions

What is the IUPAC name of bis(dimethyl-bis[(1-methylpyridin-1-ium-2-yl)methyl]azanium);pentane?
The IUPAC name of bis(dimethyl-bis[(1-methylpyridin-1-ium-2-yl)methyl]azanium);pentane (CID 90993522) is bis(dimethyl-bis[(1-methylpyridin-1-ium-2-yl)methyl]azanium);pentane.
What is the SMILES notation for bis(dimethyl-bis[(1-methylpyridin-1-ium-2-yl)methyl]azanium);pentane?
The canonical SMILES for bis(dimethyl-bis[(1-methylpyridin-1-ium-2-yl)methyl]azanium);pentane is CCCCC.C[n+]1ccccc1C[N+](C)(C)Cc1cccc[n+]1C.C[n+]1ccccc1C[N+](C)(C)Cc1cccc[n+]1C.
What is the InChIKey of bis(dimethyl-bis[(1-methylpyridin-1-ium-2-yl)methyl]azanium);pentane?
The InChIKey is WGJUAUUNLZNYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H24N3.C5H12/c2*1-17-11-7-5-9-15(17)13-19(3,4)14-16-10-6-8-12-18(16)2;1-3-5-4-2/h2*5-12H,13-14H2,1-4H3;3-5H2,1-2H3/q2*+3;.
What are the key properties of bis(dimethyl-bis[(1-methylpyridin-1-ium-2-yl)methyl]azanium);pentane?
bis(dimethyl-bis[(1-methylpyridin-1-ium-2-yl)methyl]azanium);pentane has a molecular weight of 588.93 g/mol, XLogP of 4.42, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dimethyl-bis[(1-methylpyridin-1-ium-2-yl)methyl]azanium);pentane is sourced from PubChem (CID 90993522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).