1-hex-5-ynyl-2-(1-methylimidazol-2-yl)imidazole;1-methyl-2-(3H-pyrrol-2-yl)imidazole

C21H25N7 — CID 163768769

IUPAC1-hex-5-ynyl-2-(1-methylimidazol-2-yl)imidazole;1-methyl-2-(3H-pyrrol-2-yl)imidazole
SMILESC#CCCCCn1ccnc1-c1nccn1C.Cn1ccnc1C1=NC=CC1
InChIInChI=1S/C13H16N4.C8H9N3/c1-3-4-5-6-9-17-11-8-15-13(17)12-14-7-10-16(12)2;1-11-6-5-10-8(11)7-3-2-4-9-7/h1,7-8,10-11H,4-6,9H2,2H3;2,4-6H,3H2,1H3
InChIKeyMEQASKPCBANCAC-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.21
Rot. Bonds6

About 1-hex-5-ynyl-2-(1-methylimidazol-2-yl)imidazole;1-methyl-2-(3H-pyrrol-2-yl)imidazole

1-hex-5-ynyl-2-(1-methylimidazol-2-yl)imidazole;1-methyl-2-(3H-pyrrol-2-yl)imidazole (PubChem CID 163768769) has the molecular formula C21H25N7 and a molecular weight of 375.48 g/mol. Its IUPAC name is 1-hex-5-ynyl-2-(1-methylimidazol-2-yl)imidazole;1-methyl-2-(3H-pyrrol-2-yl)imidazole.

Molecular Properties

Compound Name1-hex-5-ynyl-2-(1-methylimidazol-2-yl)imidazole;1-methyl-2-(3H-pyrrol-2-yl)imidazole
PubChem CID163768769
Molecular FormulaC21H25N7
Molecular Weight375.48 g/mol
Exact Mass375.22
IUPAC Name1-hex-5-ynyl-2-(1-methylimidazol-2-yl)imidazole;1-methyl-2-(3H-pyrrol-2-yl)imidazole
SMILESC#CCCCCn1ccnc1-c1nccn1C.Cn1ccnc1C1=NC=CC1
InChIInChI=1S/C13H16N4.C8H9N3/c1-3-4-5-6-9-17-11-8-15-13(17)12-14-7-10-16(12)2;1-11-6-5-10-8(11)7-3-2-4-9-7/h1,7-8,10-11H,4-6,9H2,2H3;2,4-6H,3H2,1H3
InChIKeyMEQASKPCBANCAC-UHFFFAOYSA-N
XLogP3.21
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

S-(6-bromohexyl) ethanethioate;S-[6-[2-(1-methylimidazol-2-yl)imidazol-1-yl]hexyl] ethanethioate;1-methyl-2-(3H-pyrrol-2-yl)imidazole
CID 163872850
methane;6-[2-(1-methylimidazol-2-yl)imidazol-1-yl]hexane-1-thiol;tris(1-methyl-2-(1-methylimidazol-2-yl)imidazole);osmium
CID 163476886
1-methyl-2-[1-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]imidazol-2-yl]imidazole
CID 146483333
methane;tris(1-methyl-2-(1-methylimidazol-2-yl)imidazole);1-methyl-2-[1-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]imidazol-2-yl]imidazole;osmium
CID 163872994
1-methyl-2-[1-(2-methylsulfonylethyl)imidazol-2-yl]imidazole
CID 56889384
1-(2-azidoethyl)-2-(1-methylimidazol-2-yl)imidazole
CID 162702986
1-but-3-ynyl-2-phenylimidazole
CID 55249657
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CID 114561564
N-[1-(1-methylimidazol-2-yl)ethyl]pent-4-yn-1-amine
CID 103914331
1-(5,5-dimethylhexyl)-2-methylimidazole
CID 168848889
2-(2,3-dichlorophenyl)-1-methylimidazole
CID 110540593
5-methyl-7-[3-(1-methylimidazol-2-yl)phenyl]-4H-azepine
CID 71048715

Frequently Asked Questions

What is the IUPAC name of 1-hex-5-ynyl-2-(1-methylimidazol-2-yl)imidazole;1-methyl-2-(3H-pyrrol-2-yl)imidazole?
The IUPAC name of 1-hex-5-ynyl-2-(1-methylimidazol-2-yl)imidazole;1-methyl-2-(3H-pyrrol-2-yl)imidazole (CID 163768769) is 1-hex-5-ynyl-2-(1-methylimidazol-2-yl)imidazole;1-methyl-2-(3H-pyrrol-2-yl)imidazole.
What is the SMILES notation for 1-hex-5-ynyl-2-(1-methylimidazol-2-yl)imidazole;1-methyl-2-(3H-pyrrol-2-yl)imidazole?
The canonical SMILES for 1-hex-5-ynyl-2-(1-methylimidazol-2-yl)imidazole;1-methyl-2-(3H-pyrrol-2-yl)imidazole is C#CCCCCn1ccnc1-c1nccn1C.Cn1ccnc1C1=NC=CC1.
What is the InChIKey of 1-hex-5-ynyl-2-(1-methylimidazol-2-yl)imidazole;1-methyl-2-(3H-pyrrol-2-yl)imidazole?
The InChIKey is MEQASKPCBANCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4.C8H9N3/c1-3-4-5-6-9-17-11-8-15-13(17)12-14-7-10-16(12)2;1-11-6-5-10-8(11)7-3-2-4-9-7/h1,7-8,10-11H,4-6,9H2,2H3;2,4-6H,3H2,1H3.
What are the key properties of 1-hex-5-ynyl-2-(1-methylimidazol-2-yl)imidazole;1-methyl-2-(3H-pyrrol-2-yl)imidazole?
1-hex-5-ynyl-2-(1-methylimidazol-2-yl)imidazole;1-methyl-2-(3H-pyrrol-2-yl)imidazole has a molecular weight of 375.48 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-5-ynyl-2-(1-methylimidazol-2-yl)imidazole;1-methyl-2-(3H-pyrrol-2-yl)imidazole is sourced from PubChem (CID 163768769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).