4-methyl-2-pentan-2-yl-1-[3-(2-pent-2-enylidene-3,4,5,6,7,8-hexahydroazecin-1-yl)propyl]-7H-cyclohepta[d]imidazole

C31H47N3 — CID 123829939

IUPAC4-methyl-2-pentan-2-yl-1-[3-(2-pent-2-enylidene-3,4,5,6,7,8-hexahydroazecin-1-yl)propyl]-7H-cyclohepta[d]imidazole
SMILESCCC=CC=C1CCCCCCC=CN1CCCn1c(C(C)CCC)nc2c1=CCC=CC=2C
InChIInChI=1S/C31H47N3/c1-5-7-12-20-28-21-13-10-8-9-11-16-23-33(28)24-17-25-34-29-22-15-14-19-26(3)30(29)32-31(34)27(4)18-6-2/h7,12,14,16,19-20,22-23,27H,5-6,8-11,13,15,17-18,21,24-25H2,1-4H3
InChIKeyGRWWAAOFKLSLGG-UHFFFAOYSA-N
MW461.74 g/mol
LogP7.11
Rot. Bonds9

About 4-methyl-2-pentan-2-yl-1-[3-(2-pent-2-enylidene-3,4,5,6,7,8-hexahydroazecin-1-yl)propyl]-7H-cyclohepta[d]imidazole

4-methyl-2-pentan-2-yl-1-[3-(2-pent-2-enylidene-3,4,5,6,7,8-hexahydroazecin-1-yl)propyl]-7H-cyclohepta[d]imidazole (PubChem CID 123829939) has the molecular formula C31H47N3 and a molecular weight of 461.74 g/mol. Its IUPAC name is 4-methyl-2-pentan-2-yl-1-[3-(2-pent-2-enylidene-3,4,5,6,7,8-hexahydroazecin-1-yl)propyl]-7H-cyclohepta[d]imidazole.

Molecular Properties

Compound Name4-methyl-2-pentan-2-yl-1-[3-(2-pent-2-enylidene-3,4,5,6,7,8-hexahydroazecin-1-yl)propyl]-7H-cyclohepta[d]imidazole
PubChem CID123829939
Molecular FormulaC31H47N3
Molecular Weight461.74 g/mol
Exact Mass461.38
IUPAC Name4-methyl-2-pentan-2-yl-1-[3-(2-pent-2-enylidene-3,4,5,6,7,8-hexahydroazecin-1-yl)propyl]-7H-cyclohepta[d]imidazole
SMILESCCC=CC=C1CCCCCCC=CN1CCCn1c(C(C)CCC)nc2c1=CCC=CC=2C
InChIInChI=1S/C31H47N3/c1-5-7-12-20-28-21-13-10-8-9-11-16-23-33(28)24-17-25-34-29-22-15-14-19-26(3)30(29)32-31(34)27(4)18-6-2/h7,12,14,16,19-20,22-23,27H,5-6,8-11,13,15,17-18,21,24-25H2,1-4H3
InChIKeyGRWWAAOFKLSLGG-UHFFFAOYSA-N
XLogP7.11
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.74
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-methyl-2-pentan-2-yl-1-[3-(2-pent-2-enylidene-3,4,5,6,7,8-hexahydroazecin-1-yl)propyl]-7H-cyclohepta[d]imidazole with MolForge

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Related Compounds

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CID 135142655
(1E)-1-[(5Z)-2-(2-cyclopropylethyl)-1-methyl-5-[(Z)-pent-3-en-2-ylidene]imidazol-4-ylidene]-N,N-dimethylmethanamine
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(4E)-1-(cycloheptylmethyl)-2-[(2E)-5-methylhexa-2,4-dien-2-yl]-4-(4-methylhex-3-enylidene)-5-methylideneimidazole
CID 143663039

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-pentan-2-yl-1-[3-(2-pent-2-enylidene-3,4,5,6,7,8-hexahydroazecin-1-yl)propyl]-7H-cyclohepta[d]imidazole?
The IUPAC name of 4-methyl-2-pentan-2-yl-1-[3-(2-pent-2-enylidene-3,4,5,6,7,8-hexahydroazecin-1-yl)propyl]-7H-cyclohepta[d]imidazole (CID 123829939) is 4-methyl-2-pentan-2-yl-1-[3-(2-pent-2-enylidene-3,4,5,6,7,8-hexahydroazecin-1-yl)propyl]-7H-cyclohepta[d]imidazole.
What is the SMILES notation for 4-methyl-2-pentan-2-yl-1-[3-(2-pent-2-enylidene-3,4,5,6,7,8-hexahydroazecin-1-yl)propyl]-7H-cyclohepta[d]imidazole?
The canonical SMILES for 4-methyl-2-pentan-2-yl-1-[3-(2-pent-2-enylidene-3,4,5,6,7,8-hexahydroazecin-1-yl)propyl]-7H-cyclohepta[d]imidazole is CCC=CC=C1CCCCCCC=CN1CCCn1c(C(C)CCC)nc2c1=CCC=CC=2C.
What is the InChIKey of 4-methyl-2-pentan-2-yl-1-[3-(2-pent-2-enylidene-3,4,5,6,7,8-hexahydroazecin-1-yl)propyl]-7H-cyclohepta[d]imidazole?
The InChIKey is GRWWAAOFKLSLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3/c1-5-7-12-20-28-21-13-10-8-9-11-16-23-33(28)24-17-25-34-29-22-15-14-19-26(3)30(29)32-31(34)27(4)18-6-2/h7,12,14,16,19-20,22-23,27H,5-6,8-11,13,15,17-18,21,24-25H2,1-4H3.
What are the key properties of 4-methyl-2-pentan-2-yl-1-[3-(2-pent-2-enylidene-3,4,5,6,7,8-hexahydroazecin-1-yl)propyl]-7H-cyclohepta[d]imidazole?
4-methyl-2-pentan-2-yl-1-[3-(2-pent-2-enylidene-3,4,5,6,7,8-hexahydroazecin-1-yl)propyl]-7H-cyclohepta[d]imidazole has a molecular weight of 461.74 g/mol, XLogP of 7.11, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-pentan-2-yl-1-[3-(2-pent-2-enylidene-3,4,5,6,7,8-hexahydroazecin-1-yl)propyl]-7H-cyclohepta[d]imidazole is sourced from PubChem (CID 123829939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).