methanidyl-dimethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium

C16H35N2+ — CID 167390064

IUPACmethanidyl-dimethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium
SMILES[CH2-][N+](C)(C)CCCCCC[N+]1(C)CC(C)C(C)C1
InChIInChI=1S/C16H35N2/c1-15-13-18(6,14-16(15)2)12-10-8-7-9-11-17(3,4)5/h15-16H,3,7-14H2,1-2,4-6H3/q+1
InChIKeyTXZVEGZINGNFMK-UHFFFAOYSA-N
MW255.47 g/mol
LogP3.15
Rot. Bonds7

About methanidyl-dimethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium

methanidyl-dimethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium (PubChem CID 167390064) has the molecular formula C16H35N2+ and a molecular weight of 255.47 g/mol. Its IUPAC name is methanidyl-dimethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium.

Molecular Properties

Compound Namemethanidyl-dimethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium
PubChem CID167390064
Molecular FormulaC16H35N2+
Molecular Weight255.47 g/mol
Exact Mass255.28
IUPAC Namemethanidyl-dimethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium
SMILES[CH2-][N+](C)(C)CCCCCC[N+]1(C)CC(C)C(C)C1
InChIInChI=1S/C16H35N2/c1-15-13-18(6,14-16(15)2)12-10-8-7-9-11-17(3,4)5/h15-16H,3,7-14H2,1-2,4-6H3/q+1
InChIKeyTXZVEGZINGNFMK-UHFFFAOYSA-N
XLogP3.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.47
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

diethyl-ethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium
CID 167390065
trimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium;hydrate
CID 155068817
trimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium dihydroxide
CID 155068816
trimethyl-[3-(3-methyl-3-azoniabicyclo[3.2.0]heptan-3-yl)propyl]azanium iodide
CID 54606026
1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium
CID 10650384
[(3R,4S)-1,4-dimethyl-1-tetradecylpyrrolidin-1-ium-3-yl]methanesulfonic acid
CID 10068941
1-methyl-1-[10-(1-methylpiperidin-1-ium-1-yl)decyl]piperidin-1-ium
CID 3048054
1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide
CID 156717813
1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]pyrrolidin-1-ium bromide
CID 156595016
1,3,5-trimethyl-1,3,5-trioctyl-1,3,5-triazinane-1,3,5-triium
CID 88637841
1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium
CID 101485350
(3aS,7aS)-2-hexadecyl-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium
CID 98573301

Frequently Asked Questions

What is the IUPAC name of methanidyl-dimethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium?
The IUPAC name of methanidyl-dimethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium (CID 167390064) is methanidyl-dimethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium.
What is the SMILES notation for methanidyl-dimethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium?
The canonical SMILES for methanidyl-dimethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium is [CH2-][N+](C)(C)CCCCCC[N+]1(C)CC(C)C(C)C1.
What is the InChIKey of methanidyl-dimethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium?
The InChIKey is TXZVEGZINGNFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N2/c1-15-13-18(6,14-16(15)2)12-10-8-7-9-11-17(3,4)5/h15-16H,3,7-14H2,1-2,4-6H3/q+1.
What are the key properties of methanidyl-dimethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium?
methanidyl-dimethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium has a molecular weight of 255.47 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methanidyl-dimethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium is sourced from PubChem (CID 167390064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).