[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]azanium

C8H15N4O+ — CID 6951075

IUPAC[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]azanium
SMILES[NH3+]CCC(=O)NCCc1cnc[nH]1
InChIInChI=1S/C8H14N4O/c9-3-1-8(13)11-4-2-7-5-10-6-12-7/h5-6H,1-4,9H2,(H,10,12)(H,11,13)/p+1
InChIKeyANRUJJLGVODXIK-UHFFFAOYSA-O
MW183.24 g/mol
LogP-1.30
Rot. Bonds5

About [3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]azanium

[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]azanium (PubChem CID 6951075) has the molecular formula C8H15N4O+ and a molecular weight of 183.24 g/mol. Its IUPAC name is [3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]azanium.

Molecular Properties

Compound Name[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]azanium
PubChem CID6951075
Molecular FormulaC8H15N4O+
Molecular Weight183.24 g/mol
Exact Mass183.12
IUPAC Name[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]azanium
SMILES[NH3+]CCC(=O)NCCc1cnc[nH]1
InChIInChI=1S/C8H14N4O/c9-3-1-8(13)11-4-2-7-5-10-6-12-7/h5-6H,1-4,9H2,(H,10,12)(H,11,13)/p+1
InChIKeyANRUJJLGVODXIK-UHFFFAOYSA-O
XLogP-1.30
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.24
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

Histamine
CID 774
Histamine Dihydrochloride
CID 5818
Acetylhistamine
CID 69602
N,N-Dimethyl-1H-imidazole-4-ethanamine
CID 12656
Histamine Hydrochloride
CID 120160
Decarboxy carnosine hydrochloride
CID 6419997
2-(1H-Imidazol-5-yl)ethan-1-aminium
CID 25201573
N(alpha)-methylhistamine
CID 912
2-Methylhistamine
CID 91613
Carcinine
CID 2574
1H-Imidazole-5-acetaldehyde
CID 150841
His-Gly zwitterion
CID 7009645

Frequently Asked Questions

What is the IUPAC name of [3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]azanium?
The IUPAC name of [3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]azanium (CID 6951075) is [3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]azanium.
What is the SMILES notation for [3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]azanium?
The canonical SMILES for [3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]azanium is [NH3+]CCC(=O)NCCc1cnc[nH]1.
What is the InChIKey of [3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]azanium?
The InChIKey is ANRUJJLGVODXIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14N4O/c9-3-1-8(13)11-4-2-7-5-10-6-12-7/h5-6H,1-4,9H2,(H,10,12)(H,11,13)/p+1.
What are the key properties of [3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]azanium?
[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]azanium has a molecular weight of 183.24 g/mol, XLogP of -1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]azanium is sourced from PubChem (CID 6951075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).