1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide

C16H36N2O2 — CID 156717813

IUPAC1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide
SMILESC[N+]1(CCCCCC[N+]2(C)CCCC2)CCCC1.[OH-].[OH-]
InChIInChI=1S/C16H34N2.2H2O/c1-17(13-7-8-14-17)11-5-3-4-6-12-18(2)15-9-10-16-18;;/h3-16H2,1-2H3;2*1H2/q+2;;/p-2
InChIKeyDFGNEXKUSAXNJN-UHFFFAOYSA-L
MW288.48 g/mol
LogP2.67
Rot. Bonds7

About 1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide

1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide (PubChem CID 156717813) has the molecular formula C16H36N2O2 and a molecular weight of 288.48 g/mol. Its IUPAC name is 1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide.

Molecular Properties

Compound Name1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide
PubChem CID156717813
Molecular FormulaC16H36N2O2
Molecular Weight288.48 g/mol
Exact Mass288.28
IUPAC Name1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide
SMILESC[N+]1(CCCCCC[N+]2(C)CCCC2)CCCC1.[OH-].[OH-]
InChIInChI=1S/C16H34N2.2H2O/c1-17(13-7-8-14-17)11-5-3-4-6-12-18(2)15-9-10-16-18;;/h3-16H2,1-2H3;2*1H2/q+2;;/p-2
InChIKeyDFGNEXKUSAXNJN-UHFFFAOYSA-L
XLogP2.67
TPSA60.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 52.67
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

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
trimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium dihydroxide
CID 155068816
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
trimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium;hydrate
CID 155068817

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide?
The IUPAC name of 1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide (CID 156717813) is 1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide.
What is the SMILES notation for 1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide?
The canonical SMILES for 1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide is C[N+]1(CCCCCC[N+]2(C)CCCC2)CCCC1.[OH-].[OH-].
What is the InChIKey of 1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide?
The InChIKey is DFGNEXKUSAXNJN-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H34N2.2H2O/c1-17(13-7-8-14-17)11-5-3-4-6-12-18(2)15-9-10-16-18;;/h3-16H2,1-2H3;2*1H2/q+2;;/p-2.
What are the key properties of 1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide?
1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide has a molecular weight of 288.48 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide is sourced from PubChem (CID 156717813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).