N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

C18H36IN5O3S — CID 109395649

IUPACN'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1CCN(S(C)(=O)=O)CC1)N1CCC(CN2CCOCC2)C1.I
InChIInChI=1S/C18H35N5O3S.HI/c1-19-18(20-13-16-4-7-23(8-5-16)27(2,24)25)22-6-3-17(15-22)14-21-9-11-26-12-10-21;/h16-17H,3-15H2,1-2H3,(H,19,20);1H
InChIKeyKWARMZIMBNGROL-UHFFFAOYSA-N
MW529.49 g/mol
LogP0.51
Rot. Bonds5

About N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 109395649) has the molecular formula C18H36IN5O3S and a molecular weight of 529.49 g/mol. Its IUPAC name is N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID109395649
Molecular FormulaC18H36IN5O3S
Molecular Weight529.49 g/mol
Exact Mass529.16
IUPAC NameN'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1CCN(S(C)(=O)=O)CC1)N1CCC(CN2CCOCC2)C1.I
InChIInChI=1S/C18H35N5O3S.HI/c1-19-18(20-13-16-4-7-23(8-5-16)27(2,24)25)22-6-3-17(15-22)14-21-9-11-26-12-10-21;/h16-17H,3-15H2,1-2H3,(H,19,20);1H
InChIKeyKWARMZIMBNGROL-UHFFFAOYSA-N
XLogP0.51
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.49
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 109395649) is N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCC1CCN(S(C)(=O)=O)CC1)N1CCC(CN2CCOCC2)C1.I.
What is the InChIKey of N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is KWARMZIMBNGROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O3S.HI/c1-19-18(20-13-16-4-7-23(8-5-16)27(2,24)25)22-6-3-17(15-22)14-21-9-11-26-12-10-21;/h16-17H,3-15H2,1-2H3,(H,19,20);1H.
What are the key properties of N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 529.49 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109395649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).