(1E)-2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-imino-1-(1H-pyridin-2-ylidene)ethanamine

C13H22N5+ — CID 137215408

IUPAC(1E)-2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-imino-1-(1H-pyridin-2-ylidene)ethanamine
SMILES[H]/N=C(C(/N)=C1/C=CC=CN1)\N1CC[N+](C)(C)CC1
InChIInChI=1S/C13H22N5/c1-18(2)9-7-17(8-10-18)13(15)12(14)11-5-3-4-6-16-11/h3-6,15-16H,7-10,14H2,1-2H3/q+1/b12-11+,15-13-
InChIKeyJXQVQOIBXDZJLZ-UDPMFAINSA-N
MW248.35 g/mol
LogP0.20
Rot. Bonds1

About (1E)-2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-imino-1-(1H-pyridin-2-ylidene)ethanamine

(1E)-2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-imino-1-(1H-pyridin-2-ylidene)ethanamine (PubChem CID 137215408) has the molecular formula C13H22N5+ and a molecular weight of 248.35 g/mol. Its IUPAC name is (1E)-2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-imino-1-(1H-pyridin-2-ylidene)ethanamine.

Molecular Properties

Compound Name(1E)-2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-imino-1-(1H-pyridin-2-ylidene)ethanamine
PubChem CID137215408
Molecular FormulaC13H22N5+
Molecular Weight248.35 g/mol
Exact Mass248.19
IUPAC Name(1E)-2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-imino-1-(1H-pyridin-2-ylidene)ethanamine
SMILES[H]/N=C(C(/N)=C1/C=CC=CN1)\N1CC[N+](C)(C)CC1
InChIInChI=1S/C13H22N5/c1-18(2)9-7-17(8-10-18)13(15)12(14)11-5-3-4-6-16-11/h3-6,15-16H,7-10,14H2,1-2H3/q+1/b12-11+,15-13-
InChIKeyJXQVQOIBXDZJLZ-UDPMFAINSA-N
XLogP0.20
TPSA65.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-imino-1-(1H-pyridin-2-ylidene)ethanamine?
The IUPAC name of (1E)-2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-imino-1-(1H-pyridin-2-ylidene)ethanamine (CID 137215408) is (1E)-2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-imino-1-(1H-pyridin-2-ylidene)ethanamine.
What is the SMILES notation for (1E)-2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-imino-1-(1H-pyridin-2-ylidene)ethanamine?
The canonical SMILES for (1E)-2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-imino-1-(1H-pyridin-2-ylidene)ethanamine is [H]/N=C(C(/N)=C1/C=CC=CN1)\N1CC[N+](C)(C)CC1.
What is the InChIKey of (1E)-2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-imino-1-(1H-pyridin-2-ylidene)ethanamine?
The InChIKey is JXQVQOIBXDZJLZ-UDPMFAINSA-N. The full InChI is InChI=1S/C13H22N5/c1-18(2)9-7-17(8-10-18)13(15)12(14)11-5-3-4-6-16-11/h3-6,15-16H,7-10,14H2,1-2H3/q+1/b12-11+,15-13-.
What are the key properties of (1E)-2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-imino-1-(1H-pyridin-2-ylidene)ethanamine?
(1E)-2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-imino-1-(1H-pyridin-2-ylidene)ethanamine has a molecular weight of 248.35 g/mol, XLogP of 0.20, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-imino-1-(1H-pyridin-2-ylidene)ethanamine is sourced from PubChem (CID 137215408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).