(2E)-2-[(2Z)-2-ethylidene-5-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]cyclopentylidene]-N-methylacetonitrilium

C14H21N4+ — CID 147981646

IUPAC(2E)-2-[(2Z)-2-ethylidene-5-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]cyclopentylidene]-N-methylacetonitrilium
SMILESC/C=C1/CCC(NC2=NCCN2C)/C1=C/C#[N+]C
InChIInChI=1S/C14H21N4/c1-4-11-5-6-13(12(11)7-8-15-2)17-14-16-9-10-18(14)3/h4,7,13H,5-6,9-10H2,1-3H3,(H,16,17)/q+1/b11-4-,12-7+
InChIKeyTVXZTRXXZNRJMO-NYBQYCEHSA-N
MW245.35 g/mol
LogP1.88
Rot. Bonds1

About (2E)-2-[(2Z)-2-ethylidene-5-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]cyclopentylidene]-N-methylacetonitrilium

(2E)-2-[(2Z)-2-ethylidene-5-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]cyclopentylidene]-N-methylacetonitrilium (PubChem CID 147981646) has the molecular formula C14H21N4+ and a molecular weight of 245.35 g/mol. Its IUPAC name is (2E)-2-[(2Z)-2-ethylidene-5-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]cyclopentylidene]-N-methylacetonitrilium.

Molecular Properties

Compound Name(2E)-2-[(2Z)-2-ethylidene-5-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]cyclopentylidene]-N-methylacetonitrilium
PubChem CID147981646
Molecular FormulaC14H21N4+
Molecular Weight245.35 g/mol
Exact Mass245.18
IUPAC Name(2E)-2-[(2Z)-2-ethylidene-5-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]cyclopentylidene]-N-methylacetonitrilium
SMILESC/C=C1/CCC(NC2=NCCN2C)/C1=C/C#[N+]C
InChIInChI=1S/C14H21N4/c1-4-11-5-6-13(12(11)7-8-15-2)17-14-16-9-10-18(14)3/h4,7,13H,5-6,9-10H2,1-3H3,(H,16,17)/q+1/b11-4-,12-7+
InChIKeyTVXZTRXXZNRJMO-NYBQYCEHSA-N
XLogP1.88
TPSA31.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

N,N'-dimethyl-3-[2-(methylamino)propyl]-2,5-dihydropyrrole-1-carboximidamide
CID 59878537
(5R)-5-[(3Z,5Z)-3,5-dimethylhepta-1,3,5-trien-2-yl]-4,5-dihydro-1H-imidazol-2-amine
CID 156346170
1-Cyclopent-3-en-1-yl-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine
CID 109771037

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2Z)-2-ethylidene-5-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]cyclopentylidene]-N-methylacetonitrilium?
The IUPAC name of (2E)-2-[(2Z)-2-ethylidene-5-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]cyclopentylidene]-N-methylacetonitrilium (CID 147981646) is (2E)-2-[(2Z)-2-ethylidene-5-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]cyclopentylidene]-N-methylacetonitrilium.
What is the SMILES notation for (2E)-2-[(2Z)-2-ethylidene-5-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]cyclopentylidene]-N-methylacetonitrilium?
The canonical SMILES for (2E)-2-[(2Z)-2-ethylidene-5-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]cyclopentylidene]-N-methylacetonitrilium is C/C=C1/CCC(NC2=NCCN2C)/C1=C/C#[N+]C.
What is the InChIKey of (2E)-2-[(2Z)-2-ethylidene-5-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]cyclopentylidene]-N-methylacetonitrilium?
The InChIKey is TVXZTRXXZNRJMO-NYBQYCEHSA-N. The full InChI is InChI=1S/C14H21N4/c1-4-11-5-6-13(12(11)7-8-15-2)17-14-16-9-10-18(14)3/h4,7,13H,5-6,9-10H2,1-3H3,(H,16,17)/q+1/b11-4-,12-7+.
What are the key properties of (2E)-2-[(2Z)-2-ethylidene-5-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]cyclopentylidene]-N-methylacetonitrilium?
(2E)-2-[(2Z)-2-ethylidene-5-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]cyclopentylidene]-N-methylacetonitrilium has a molecular weight of 245.35 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2Z)-2-ethylidene-5-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]cyclopentylidene]-N-methylacetonitrilium is sourced from PubChem (CID 147981646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).