trimethyl-[2-[[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]-2-oxoethyl]amino]-2-oxoethyl]azanium dichloride

C14H30Cl2N4O2 — CID 10832154

IUPACtrimethyl-[2-[[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]-2-oxoethyl]amino]-2-oxoethyl]azanium dichloride
SMILESC[N+](C)(C)CC(=O)NCC(=O)NCC[N+]1(C)CCCC1.[Cl-].[Cl-]
InChIInChI=1S/C14H28N4O2.2ClH/c1-17(2,3)12-14(20)16-11-13(19)15-7-10-18(4)8-5-6-9-18;;/h5-12H2,1-4H3;2*1H
InChIKeySGLQVLJSQVOOBC-UHFFFAOYSA-N
MW357.33 g/mol
LogP-6.83
Rot. Bonds7

About trimethyl-[2-[[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]-2-oxoethyl]amino]-2-oxoethyl]azanium dichloride

trimethyl-[2-[[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]-2-oxoethyl]amino]-2-oxoethyl]azanium dichloride (PubChem CID 10832154) has the molecular formula C14H30Cl2N4O2 and a molecular weight of 357.33 g/mol. Its IUPAC name is trimethyl-[2-[[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]-2-oxoethyl]amino]-2-oxoethyl]azanium dichloride.

Molecular Properties

Compound Nametrimethyl-[2-[[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]-2-oxoethyl]amino]-2-oxoethyl]azanium dichloride
PubChem CID10832154
Molecular FormulaC14H30Cl2N4O2
Molecular Weight357.33 g/mol
Exact Mass356.17
IUPAC Nametrimethyl-[2-[[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]-2-oxoethyl]amino]-2-oxoethyl]azanium dichloride
SMILESC[N+](C)(C)CC(=O)NCC(=O)NCC[N+]1(C)CCCC1.[Cl-].[Cl-]
InChIInChI=1S/C14H28N4O2.2ClH/c1-17(2,3)12-14(20)16-11-13(19)15-7-10-18(4)8-5-6-9-18;;/h5-12H2,1-4H3;2*1H
InChIKeySGLQVLJSQVOOBC-UHFFFAOYSA-N
XLogP-6.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 5-6.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]-2-oxoethyl]amino]-2-oxoethyl]azanium dichloride?
The IUPAC name of trimethyl-[2-[[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]-2-oxoethyl]amino]-2-oxoethyl]azanium dichloride (CID 10832154) is trimethyl-[2-[[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]-2-oxoethyl]amino]-2-oxoethyl]azanium dichloride.
What is the SMILES notation for trimethyl-[2-[[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]-2-oxoethyl]amino]-2-oxoethyl]azanium dichloride?
The canonical SMILES for trimethyl-[2-[[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]-2-oxoethyl]amino]-2-oxoethyl]azanium dichloride is C[N+](C)(C)CC(=O)NCC(=O)NCC[N+]1(C)CCCC1.[Cl-].[Cl-].
What is the InChIKey of trimethyl-[2-[[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]-2-oxoethyl]amino]-2-oxoethyl]azanium dichloride?
The InChIKey is SGLQVLJSQVOOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O2.2ClH/c1-17(2,3)12-14(20)16-11-13(19)15-7-10-18(4)8-5-6-9-18;;/h5-12H2,1-4H3;2*1H.
What are the key properties of trimethyl-[2-[[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]-2-oxoethyl]amino]-2-oxoethyl]azanium dichloride?
trimethyl-[2-[[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]-2-oxoethyl]amino]-2-oxoethyl]azanium dichloride has a molecular weight of 357.33 g/mol, XLogP of -6.83, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]-2-oxoethyl]amino]-2-oxoethyl]azanium dichloride is sourced from PubChem (CID 10832154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).