trimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium dihydroxide

C13H32N2O2 — CID 155068816

IUPACtrimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium dihydroxide
SMILESC[N+](C)(C)CCCCC[N+]1(C)CCCC1.[OH-].[OH-]
InChIInChI=1S/C13H30N2.2H2O/c1-14(2,3)10-6-5-7-11-15(4)12-8-9-13-15;;/h5-13H2,1-4H3;2*1H2/q+2;;/p-2
InChIKeyDDCQHDMZVOKMCI-UHFFFAOYSA-L
MW248.41 g/mol
LogP1.75
Rot. Bonds6

About trimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium dihydroxide

trimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium dihydroxide (PubChem CID 155068816) has the molecular formula C13H32N2O2 and a molecular weight of 248.41 g/mol. Its IUPAC name is trimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium dihydroxide.

Molecular Properties

Compound Nametrimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium dihydroxide
PubChem CID155068816
Molecular FormulaC13H32N2O2
Molecular Weight248.41 g/mol
Exact Mass248.25
IUPAC Nametrimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium dihydroxide
SMILESC[N+](C)(C)CCCCC[N+]1(C)CCCC1.[OH-].[OH-]
InChIInChI=1S/C13H30N2.2H2O/c1-14(2,3)10-6-5-7-11-15(4)12-8-9-13-15;;/h5-13H2,1-4H3;2*1H2/q+2;;/p-2
InChIKeyDDCQHDMZVOKMCI-UHFFFAOYSA-L
XLogP1.75
TPSA60.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium;hydrate
CID 155068817
1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide
CID 156717813
1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium
CID 10650384
1-methyl-1-[10-(1-methylpiperidin-1-ium-1-yl)decyl]piperidin-1-ium
CID 3048054
1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]pyrrolidin-1-ium bromide
CID 156595016
1-methyl-1-nonylpyrrolidin-1-ium
CID 66835403
9-(1-methylpyrrolidin-1-ium-1-yl)nonane-1-thiol
CID 118937449
10-(1-methylpiperidin-1-ium-1-yl)decan-1-ol
CID 89438831
1-hexadecyl-1-methylazocan-1-ium bromide
CID 44612945
4-(1-methylpyrrolidin-1-ium-1-yl)butan-1-ol
CID 68798681
1-methyl-1-undecylpyrrolidin-1-ium cyanide
CID 171570218
6-(1-methylpiperidin-1-ium-1-yl)hexan-1-ol bromide
CID 89439291

Frequently Asked Questions

What is the IUPAC name of trimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium dihydroxide?
The IUPAC name of trimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium dihydroxide (CID 155068816) is trimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium dihydroxide.
What is the SMILES notation for trimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium dihydroxide?
The canonical SMILES for trimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium dihydroxide is C[N+](C)(C)CCCCC[N+]1(C)CCCC1.[OH-].[OH-].
What is the InChIKey of trimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium dihydroxide?
The InChIKey is DDCQHDMZVOKMCI-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H30N2.2H2O/c1-14(2,3)10-6-5-7-11-15(4)12-8-9-13-15;;/h5-13H2,1-4H3;2*1H2/q+2;;/p-2.
What are the key properties of trimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium dihydroxide?
trimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium dihydroxide has a molecular weight of 248.41 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium dihydroxide is sourced from PubChem (CID 155068816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).