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

C13H32N2O+2 — CID 155068817

IUPACtrimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium;hydrate
SMILESC[N+](C)(C)CCCCC[N+]1(C)CCCC1.O
InChIInChI=1S/C13H30N2.H2O/c1-14(2,3)10-6-5-7-11-15(4)12-8-9-13-15;/h5-13H2,1-4H3;1H2/q+2;
InChIKeyPOSNUUWMAIEZHS-UHFFFAOYSA-N
MW232.41 g/mol
LogP1.28
Rot. Bonds6

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

trimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium;hydrate (PubChem CID 155068817) has the molecular formula C13H32N2O+2 and a molecular weight of 232.41 g/mol. Its IUPAC name is trimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium;hydrate.

Molecular Properties

Compound Nametrimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium;hydrate
PubChem CID155068817
Molecular FormulaC13H32N2O+2
Molecular Weight232.41 g/mol
Exact Mass232.25
IUPAC Nametrimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium;hydrate
SMILESC[N+](C)(C)CCCCC[N+]1(C)CCCC1.O
InChIInChI=1S/C13H30N2.H2O/c1-14(2,3)10-6-5-7-11-15(4)12-8-9-13-15;/h5-13H2,1-4H3;1H2/q+2;
InChIKeyPOSNUUWMAIEZHS-UHFFFAOYSA-N
XLogP1.28
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.41
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 dihydroxide
CID 155068816
1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium
CID 10650384
1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide
CID 156717813
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
6-(1-methylpiperidin-1-ium-1-yl)hexan-1-ol bromide
CID 89439291
1-methyl-1-undecylpyrrolidin-1-ium cyanide
CID 171570218

Frequently Asked Questions

What is the IUPAC name of trimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium;hydrate?
The IUPAC name of trimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium;hydrate (CID 155068817) is trimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium;hydrate.
What is the SMILES notation for trimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium;hydrate?
The canonical SMILES for trimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium;hydrate is C[N+](C)(C)CCCCC[N+]1(C)CCCC1.O.
What is the InChIKey of trimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium;hydrate?
The InChIKey is POSNUUWMAIEZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N2.H2O/c1-14(2,3)10-6-5-7-11-15(4)12-8-9-13-15;/h5-13H2,1-4H3;1H2/q+2;.
What are the key properties of trimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium;hydrate?
trimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium;hydrate has a molecular weight of 232.41 g/mol, XLogP of 1.28, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium;hydrate is sourced from PubChem (CID 155068817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).