[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]methylidyneoxidanium

C8H13N4O+ — CID 90763509

IUPAC[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]methylidyneoxidanium
SMILES[H]/N=C(\N)N1CC=C(CCNC#[O+])C1
InChIInChI=1S/C8H13N4O/c9-8(10)12-4-2-7(5-12)1-3-11-6-13/h2,11H,1,3-5H2,(H3,9,10)/q+1
InChIKeyFLFFRTRRNLLMAU-UHFFFAOYSA-N
MW181.22 g/mol
LogP-0.55
Rot. Bonds3

About [2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]methylidyneoxidanium

[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]methylidyneoxidanium (PubChem CID 90763509) has the molecular formula C8H13N4O+ and a molecular weight of 181.22 g/mol. Its IUPAC name is [2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]methylidyneoxidanium.

Molecular Properties

Compound Name[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]methylidyneoxidanium
PubChem CID90763509
Molecular FormulaC8H13N4O+
Molecular Weight181.22 g/mol
Exact Mass181.11
IUPAC Name[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]methylidyneoxidanium
SMILES[H]/N=C(\N)N1CC=C(CCNC#[O+])C1
InChIInChI=1S/C8H13N4O/c9-8(10)12-4-2-7(5-12)1-3-11-6-13/h2,11H,1,3-5H2,(H3,9,10)/q+1
InChIKeyFLFFRTRRNLLMAU-UHFFFAOYSA-N
XLogP-0.55
TPSA85.04 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-Aminoethyl)-2,5-dihydropyrrole-1-carboximidamide
CID 22325991
3-[2-(Dimethylamino)ethyl]-2,5-dihydropyrrole-1-carboximidamide;yttrium
CID 59878518
3-[2-(Dimethylamino)ethyl]-2,5-dihydropyrrole-1-carboximidamide
CID 59878519
3-(2-Aminoethyl)-2,5-dihydropyrrole-1-carboximidamide;yttrium
CID 59878530
Methanamine;2-(1-methanimidoyl-2,5-dihydropyrrol-3-yl)ethanamine
CID 141869089
3-(2-aminoethyl)-2,5-dihydropyrrole-1-carboximidamide;2-(2,5-dihydro-1H-pyrrol-3-yl)ethanamine;molecular iodine;bis(yttrium)
CID 160314537
3-(1-Aminoethyl)-2,5-dihydropyrrole-1-carboximidamide
CID 17893616
3-[2-(Methylamino)ethyl]-2,5-dihydropyrrole-1-carboximidamide
CID 142256089
2-(1-methanimidoyl-2,5-dihydropyrrol-3-yl)-N-methylethanamine
CID 142256094

Frequently Asked Questions

What is the IUPAC name of [2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]methylidyneoxidanium?
The IUPAC name of [2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]methylidyneoxidanium (CID 90763509) is [2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]methylidyneoxidanium.
What is the SMILES notation for [2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]methylidyneoxidanium?
The canonical SMILES for [2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]methylidyneoxidanium is [H]/N=C(\N)N1CC=C(CCNC#[O+])C1.
What is the InChIKey of [2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]methylidyneoxidanium?
The InChIKey is FLFFRTRRNLLMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N4O/c9-8(10)12-4-2-7(5-12)1-3-11-6-13/h2,11H,1,3-5H2,(H3,9,10)/q+1.
What are the key properties of [2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]methylidyneoxidanium?
[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]methylidyneoxidanium has a molecular weight of 181.22 g/mol, XLogP of -0.55, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]methylidyneoxidanium is sourced from PubChem (CID 90763509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).