2-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-4,5-dihydro-1H-imidazol-3-ium

C8H14N3+ — CID 22090056

IUPAC2-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-4,5-dihydro-1H-imidazol-3-ium
SMILESC1=C(CC2=[NH+]CCN2)NCC1
InChIInChI=1S/C8H13N3/c1-2-7(9-3-1)6-8-10-4-5-11-8/h2,9H,1,3-6H2,(H,10,11)/p+1
InChIKeyXAKAUNMDMFJUDY-UHFFFAOYSA-O
MW152.22 g/mol
LogP-1.66
Rot. Bonds2

About 2-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-4,5-dihydro-1H-imidazol-3-ium

2-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-4,5-dihydro-1H-imidazol-3-ium (PubChem CID 22090056) has the molecular formula C8H14N3+ and a molecular weight of 152.22 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-4,5-dihydro-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-4,5-dihydro-1H-imidazol-3-ium
PubChem CID22090056
Molecular FormulaC8H14N3+
Molecular Weight152.22 g/mol
Exact Mass152.12
IUPAC Name2-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-4,5-dihydro-1H-imidazol-3-ium
SMILESC1=C(CC2=[NH+]CCN2)NCC1
InChIInChI=1S/C8H13N3/c1-2-7(9-3-1)6-8-10-4-5-11-8/h2,9H,1,3-6H2,(H,10,11)/p+1
InChIKeyXAKAUNMDMFJUDY-UHFFFAOYSA-O
XLogP-1.66
TPSA38.03 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 5-1.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-4,5-dihydro-1H-imidazole
CID 20692443
5-methyl-2-[(2-methyl-2,3-dihydro-1H-pyrrol-5-yl)methyl]-4,5-dihydro-1H-imidazole
CID 20692450
2-(1,2,3,4-Tetrahydropyridin-6-ylmethyl)-1,4,5,6-tetrahydropyrimidin-3-ium
CID 21340216
2-[1-(2,3-dihydro-1H-pyrrol-5-yl)ethenyl]-4,5-dihydro-1H-imidazol-3-ium
CID 22090024
5-methyl-2-[(2-methyl-2,3-dihydro-1H-pyrrol-5-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium
CID 22090112
2-[2-(2,3-dihydro-1H-pyrrol-5-yl)ethyl]-4,5-dihydro-1H-imidazole
CID 22886477
2-[4-(2,3-dihydro-1H-pyrrol-5-yl)butyl]-4,5-dihydro-1H-imidazole
CID 22886486
5-methyl-2-[2-(2-methyl-2,3-dihydro-1H-pyrrol-5-yl)ethyl]-4,5-dihydro-1H-imidazole
CID 22886502
2-[(4E,5E)-5-[(Z)-but-2-enylidene]-4-propylidene-1H-imidazol-2-yl]ethanamine;ethane
CID 142302201
(E)-N-[(2-propyl-4,5-dihydro-1H-imidazol-5-yl)methyl]hex-3-en-3-amine
CID 167058382
(E)-N-[(2-butyl-4,5-dihydro-1H-imidazol-5-yl)methyl]hex-3-en-3-amine
CID 167058425
2-[1-(2,3-dihydro-1H-pyrrol-5-yl)ethenyl]-4,5-dihydro-1H-imidazole
CID 22090025

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-4,5-dihydro-1H-imidazol-3-ium?
The IUPAC name of 2-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-4,5-dihydro-1H-imidazol-3-ium (CID 22090056) is 2-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-4,5-dihydro-1H-imidazol-3-ium.
What is the SMILES notation for 2-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-4,5-dihydro-1H-imidazol-3-ium?
The canonical SMILES for 2-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-4,5-dihydro-1H-imidazol-3-ium is C1=C(CC2=[NH+]CCN2)NCC1.
What is the InChIKey of 2-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-4,5-dihydro-1H-imidazol-3-ium?
The InChIKey is XAKAUNMDMFJUDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H13N3/c1-2-7(9-3-1)6-8-10-4-5-11-8/h2,9H,1,3-6H2,(H,10,11)/p+1.
What are the key properties of 2-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-4,5-dihydro-1H-imidazol-3-ium?
2-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-4,5-dihydro-1H-imidazol-3-ium has a molecular weight of 152.22 g/mol, XLogP of -1.66, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-pyrrol-5-ylmethyl)-4,5-dihydro-1H-imidazol-3-ium is sourced from PubChem (CID 22090056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).