N'-[(2-chloroaziridin-1-ium-1-ylidene)-pyridin-4-ylmethyl]pyridine-4-carboximidamide

C14H13ClN5+ — CID 90888355

IUPACN'-[(2-chloroaziridin-1-ium-1-ylidene)-pyridin-4-ylmethyl]pyridine-4-carboximidamide
SMILESN/C(=N\C(c1ccncc1)=[N+]1CC1Cl)c1ccncc1
InChIInChI=1S/C14H12ClN5/c15-12-9-20(12)14(11-3-7-18-8-4-11)19-13(16)10-1-5-17-6-2-10/h1-8,12,16H,9H2/p+1
InChIKeyNTFGGKCKFNWUJX-UHFFFAOYSA-O
MW286.75 g/mol
LogP1.22
Rot. Bonds2

About N'-[(2-chloroaziridin-1-ium-1-ylidene)-pyridin-4-ylmethyl]pyridine-4-carboximidamide

N'-[(2-chloroaziridin-1-ium-1-ylidene)-pyridin-4-ylmethyl]pyridine-4-carboximidamide (PubChem CID 90888355) has the molecular formula C14H13ClN5+ and a molecular weight of 286.75 g/mol. Its IUPAC name is N'-[(2-chloroaziridin-1-ium-1-ylidene)-pyridin-4-ylmethyl]pyridine-4-carboximidamide.

Molecular Properties

Compound NameN'-[(2-chloroaziridin-1-ium-1-ylidene)-pyridin-4-ylmethyl]pyridine-4-carboximidamide
PubChem CID90888355
Molecular FormulaC14H13ClN5+
Molecular Weight286.75 g/mol
Exact Mass286.09
IUPAC NameN'-[(2-chloroaziridin-1-ium-1-ylidene)-pyridin-4-ylmethyl]pyridine-4-carboximidamide
SMILESN/C(=N\C(c1ccncc1)=[N+]1CC1Cl)c1ccncc1
InChIInChI=1S/C14H12ClN5/c15-12-9-20(12)14(11-3-7-18-8-4-11)19-13(16)10-1-5-17-6-2-10/h1-8,12,16H,9H2/p+1
InChIKeyNTFGGKCKFNWUJX-UHFFFAOYSA-O
XLogP1.22
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.75
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(2-chloroaziridin-1-ium-1-ylidene)-pyridin-4-ylmethyl]pyridine-4-carboximidamide?
The IUPAC name of N'-[(2-chloroaziridin-1-ium-1-ylidene)-pyridin-4-ylmethyl]pyridine-4-carboximidamide (CID 90888355) is N'-[(2-chloroaziridin-1-ium-1-ylidene)-pyridin-4-ylmethyl]pyridine-4-carboximidamide.
What is the SMILES notation for N'-[(2-chloroaziridin-1-ium-1-ylidene)-pyridin-4-ylmethyl]pyridine-4-carboximidamide?
The canonical SMILES for N'-[(2-chloroaziridin-1-ium-1-ylidene)-pyridin-4-ylmethyl]pyridine-4-carboximidamide is N/C(=N\C(c1ccncc1)=[N+]1CC1Cl)c1ccncc1.
What is the InChIKey of N'-[(2-chloroaziridin-1-ium-1-ylidene)-pyridin-4-ylmethyl]pyridine-4-carboximidamide?
The InChIKey is NTFGGKCKFNWUJX-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H12ClN5/c15-12-9-20(12)14(11-3-7-18-8-4-11)19-13(16)10-1-5-17-6-2-10/h1-8,12,16H,9H2/p+1.
What are the key properties of N'-[(2-chloroaziridin-1-ium-1-ylidene)-pyridin-4-ylmethyl]pyridine-4-carboximidamide?
N'-[(2-chloroaziridin-1-ium-1-ylidene)-pyridin-4-ylmethyl]pyridine-4-carboximidamide has a molecular weight of 286.75 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-chloroaziridin-1-ium-1-ylidene)-pyridin-4-ylmethyl]pyridine-4-carboximidamide is sourced from PubChem (CID 90888355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).