1-[(2S)-5,6-dimethyl-1,2-dihydropyridin-2-yl]-2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-iminoethanamine

C15H28N5+ — CID 126627493

IUPAC1-[(2S)-5,6-dimethyl-1,2-dihydropyridin-2-yl]-2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-iminoethanamine
SMILES[H]/N=C(/C(N)[C@@H]1C=CC(C)=C(C)N1)N1CC[N+](C)(C)CC1
InChIInChI=1S/C15H28N5/c1-11-5-6-13(18-12(11)2)14(16)15(17)19-7-9-20(3,4)10-8-19/h5-6,13-14,17-18H,7-10,16H2,1-4H3/q+1/b17-15-/t13-,14?/m0/s1
InChIKeyFZDDBVQJDKDPDR-LECIAWHCSA-N
MW278.42 g/mol
LogP0.50
Rot. Bonds2

About 1-[(2S)-5,6-dimethyl-1,2-dihydropyridin-2-yl]-2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-iminoethanamine

1-[(2S)-5,6-dimethyl-1,2-dihydropyridin-2-yl]-2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-iminoethanamine (PubChem CID 126627493) has the molecular formula C15H28N5+ and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-[(2S)-5,6-dimethyl-1,2-dihydropyridin-2-yl]-2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-iminoethanamine.

Molecular Properties

Compound Name1-[(2S)-5,6-dimethyl-1,2-dihydropyridin-2-yl]-2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-iminoethanamine
PubChem CID126627493
Molecular FormulaC15H28N5+
Molecular Weight278.42 g/mol
Exact Mass278.23
IUPAC Name1-[(2S)-5,6-dimethyl-1,2-dihydropyridin-2-yl]-2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-iminoethanamine
SMILES[H]/N=C(/C(N)[C@@H]1C=CC(C)=C(C)N1)N1CC[N+](C)(C)CC1
InChIInChI=1S/C15H28N5/c1-11-5-6-13(18-12(11)2)14(16)15(17)19-7-9-20(3,4)10-8-19/h5-6,13-14,17-18H,7-10,16H2,1-4H3/q+1/b17-15-/t13-,14?/m0/s1
InChIKeyFZDDBVQJDKDPDR-LECIAWHCSA-N
XLogP0.50
TPSA65.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 50.50
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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Related Compounds

3-(1-Aminoethyl)-4-piperazin-1-yl-4a,8a-dihydroquinolin-2-amine
CID 70226312
6-Imino-2-(1-methylpiperazin-2-yl)-2,5-dihydropyridin-1-amine
CID 91008358
1-[3,4-Dimethylidene-6-(2-methylprop-1-enyl)-2-pyridinyl]piperazine
CID 126720096
N-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]piperazin-1-yl]propyl]-5,6-dihydro-3H-isoindol-1-amine
CID 141911172
(2E)-1-(C,N-dimethylcarbonimidoyl)-5-methyl-N-(1-methylpiperidin-4-yl)-2-propylidenepyridin-3-amine
CID 142345339
N,N-dimethyl-1-piperazin-1-yl-8H-cyclohepta[c]pyridin-7-amine
CID 143096898
N,N-dimethyl-3-[[(5E)-4-methyl-5-[(Z)-pent-2-enylidene]-2-(piperazin-1-ylmethyl)-1,4-dihydropyrimidin-6-ylidene]amino]propan-1-amine;ethane
CID 143396961
N,N-dimethyl-3-[[(5E)-4-methyl-5-[(Z)-pent-2-enylidene]-2-(piperazin-1-ylmethyl)-1,4-dihydropyrimidin-6-ylidene]amino]propan-1-amine
CID 143396962
(Z)-1-[6-ethyl-4-(piperazin-1-ylmethyl)-2H-pyridin-1-yl]-N-(methylideneamino)ethanimine
CID 144492310

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-5,6-dimethyl-1,2-dihydropyridin-2-yl]-2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-iminoethanamine?
The IUPAC name of 1-[(2S)-5,6-dimethyl-1,2-dihydropyridin-2-yl]-2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-iminoethanamine (CID 126627493) is 1-[(2S)-5,6-dimethyl-1,2-dihydropyridin-2-yl]-2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-iminoethanamine.
What is the SMILES notation for 1-[(2S)-5,6-dimethyl-1,2-dihydropyridin-2-yl]-2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-iminoethanamine?
The canonical SMILES for 1-[(2S)-5,6-dimethyl-1,2-dihydropyridin-2-yl]-2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-iminoethanamine is [H]/N=C(/C(N)[C@@H]1C=CC(C)=C(C)N1)N1CC[N+](C)(C)CC1.
What is the InChIKey of 1-[(2S)-5,6-dimethyl-1,2-dihydropyridin-2-yl]-2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-iminoethanamine?
The InChIKey is FZDDBVQJDKDPDR-LECIAWHCSA-N. The full InChI is InChI=1S/C15H28N5/c1-11-5-6-13(18-12(11)2)14(16)15(17)19-7-9-20(3,4)10-8-19/h5-6,13-14,17-18H,7-10,16H2,1-4H3/q+1/b17-15-/t13-,14?/m0/s1.
What are the key properties of 1-[(2S)-5,6-dimethyl-1,2-dihydropyridin-2-yl]-2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-iminoethanamine?
1-[(2S)-5,6-dimethyl-1,2-dihydropyridin-2-yl]-2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-iminoethanamine has a molecular weight of 278.42 g/mol, XLogP of 0.50, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-5,6-dimethyl-1,2-dihydropyridin-2-yl]-2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-iminoethanamine is sourced from PubChem (CID 126627493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).