2-ethyl-5-[4-[6-(2-methyl-1H-imidazol-5-yl)hepta-3,5-dien-3-yl]cycloheptyl]-1H-imidazole

C23H34N4 — CID 90841545

IUPAC2-ethyl-5-[4-[6-(2-methyl-1H-imidazol-5-yl)hepta-3,5-dien-3-yl]cycloheptyl]-1H-imidazole
SMILESCCC(=CC=C(C)c1cnc(C)[nH]1)C1CCCC(c2cnc(CC)[nH]2)CC1
InChIInChI=1S/C23H34N4/c1-5-18(11-10-16(3)21-14-24-17(4)26-21)19-8-7-9-20(13-12-19)22-15-25-23(6-2)27-22/h10-11,14-15,19-20H,5-9,12-13H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyWJJWIUQRNDFCJP-UHFFFAOYSA-N
MW366.55 g/mol
LogP6.11
Rot. Bonds6

About 2-ethyl-5-[4-[6-(2-methyl-1H-imidazol-5-yl)hepta-3,5-dien-3-yl]cycloheptyl]-1H-imidazole

2-ethyl-5-[4-[6-(2-methyl-1H-imidazol-5-yl)hepta-3,5-dien-3-yl]cycloheptyl]-1H-imidazole (PubChem CID 90841545) has the molecular formula C23H34N4 and a molecular weight of 366.55 g/mol. Its IUPAC name is 2-ethyl-5-[4-[6-(2-methyl-1H-imidazol-5-yl)hepta-3,5-dien-3-yl]cycloheptyl]-1H-imidazole.

Molecular Properties

Compound Name2-ethyl-5-[4-[6-(2-methyl-1H-imidazol-5-yl)hepta-3,5-dien-3-yl]cycloheptyl]-1H-imidazole
PubChem CID90841545
Molecular FormulaC23H34N4
Molecular Weight366.55 g/mol
Exact Mass366.28
IUPAC Name2-ethyl-5-[4-[6-(2-methyl-1H-imidazol-5-yl)hepta-3,5-dien-3-yl]cycloheptyl]-1H-imidazole
SMILESCCC(=CC=C(C)c1cnc(C)[nH]1)C1CCCC(c2cnc(CC)[nH]2)CC1
InChIInChI=1S/C23H34N4/c1-5-18(11-10-16(3)21-14-24-17(4)26-21)19-8-7-9-20(13-12-19)22-15-25-23(6-2)27-22/h10-11,14-15,19-20H,5-9,12-13H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyWJJWIUQRNDFCJP-UHFFFAOYSA-N
XLogP6.11
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[4-[6-(2-methyl-1H-imidazol-5-yl)hepta-3,5-dien-3-yl]cycloheptyl]-1H-imidazole?
The IUPAC name of 2-ethyl-5-[4-[6-(2-methyl-1H-imidazol-5-yl)hepta-3,5-dien-3-yl]cycloheptyl]-1H-imidazole (CID 90841545) is 2-ethyl-5-[4-[6-(2-methyl-1H-imidazol-5-yl)hepta-3,5-dien-3-yl]cycloheptyl]-1H-imidazole.
What is the SMILES notation for 2-ethyl-5-[4-[6-(2-methyl-1H-imidazol-5-yl)hepta-3,5-dien-3-yl]cycloheptyl]-1H-imidazole?
The canonical SMILES for 2-ethyl-5-[4-[6-(2-methyl-1H-imidazol-5-yl)hepta-3,5-dien-3-yl]cycloheptyl]-1H-imidazole is CCC(=CC=C(C)c1cnc(C)[nH]1)C1CCCC(c2cnc(CC)[nH]2)CC1.
What is the InChIKey of 2-ethyl-5-[4-[6-(2-methyl-1H-imidazol-5-yl)hepta-3,5-dien-3-yl]cycloheptyl]-1H-imidazole?
The InChIKey is WJJWIUQRNDFCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4/c1-5-18(11-10-16(3)21-14-24-17(4)26-21)19-8-7-9-20(13-12-19)22-15-25-23(6-2)27-22/h10-11,14-15,19-20H,5-9,12-13H2,1-4H3,(H,24,26)(H,25,27).
What are the key properties of 2-ethyl-5-[4-[6-(2-methyl-1H-imidazol-5-yl)hepta-3,5-dien-3-yl]cycloheptyl]-1H-imidazole?
2-ethyl-5-[4-[6-(2-methyl-1H-imidazol-5-yl)hepta-3,5-dien-3-yl]cycloheptyl]-1H-imidazole has a molecular weight of 366.55 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[4-[6-(2-methyl-1H-imidazol-5-yl)hepta-3,5-dien-3-yl]cycloheptyl]-1H-imidazole is sourced from PubChem (CID 90841545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).