ethane;6-ethyl-2-[(2E,4E,6Z)-7-ethylnona-2,4,6,8-tetraen-4-yl]-1H-benzimidazole

C22H30N2 — CID 144729943

IUPACethane;6-ethyl-2-[(2E,4E,6Z)-7-ethylnona-2,4,6,8-tetraen-4-yl]-1H-benzimidazole
SMILESC=C/C(=C\C=C(/C=C/C)c1nc2ccc(CC)cc2[nH]1)CC.CC
InChIInChI=1S/C20H24N2.C2H6/c1-5-9-17(12-10-15(6-2)7-3)20-21-18-13-11-16(8-4)14-19(18)22-20;1-2/h5-6,9-14H,2,7-8H2,1,3-4H3,(H,21,22);1-2H3/b9-5+,15-10+,17-12+;
InChIKeyWTLPSFOLZHHCQV-ADSRRBBASA-N
MW322.50 g/mol
LogP6.63
Rot. Bonds6

About ethane;6-ethyl-2-[(2E,4E,6Z)-7-ethylnona-2,4,6,8-tetraen-4-yl]-1H-benzimidazole

ethane;6-ethyl-2-[(2E,4E,6Z)-7-ethylnona-2,4,6,8-tetraen-4-yl]-1H-benzimidazole (PubChem CID 144729943) has the molecular formula C22H30N2 and a molecular weight of 322.50 g/mol. Its IUPAC name is ethane;6-ethyl-2-[(2E,4E,6Z)-7-ethylnona-2,4,6,8-tetraen-4-yl]-1H-benzimidazole.

Molecular Properties

Compound Nameethane;6-ethyl-2-[(2E,4E,6Z)-7-ethylnona-2,4,6,8-tetraen-4-yl]-1H-benzimidazole
PubChem CID144729943
Molecular FormulaC22H30N2
Molecular Weight322.50 g/mol
Exact Mass322.24
IUPAC Nameethane;6-ethyl-2-[(2E,4E,6Z)-7-ethylnona-2,4,6,8-tetraen-4-yl]-1H-benzimidazole
SMILESC=C/C(=C\C=C(/C=C/C)c1nc2ccc(CC)cc2[nH]1)CC.CC
InChIInChI=1S/C20H24N2.C2H6/c1-5-9-17(12-10-15(6-2)7-3)20-21-18-13-11-16(8-4)14-19(18)22-20;1-2/h5-6,9-14H,2,7-8H2,1,3-4H3,(H,21,22);1-2H3/b9-5+,15-10+,17-12+;
InChIKeyWTLPSFOLZHHCQV-ADSRRBBASA-N
XLogP6.63
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.50
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;6-ethyl-2-[(2E,4E,6Z)-7-ethylnona-2,4,6,8-tetraen-4-yl]-1H-benzimidazole with MolForge

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Related Compounds

2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 174148997
2-(chloromethyl)-6-ethyl-1H-benzimidazole
CID 14096341
methyl 6-(bromomethyl)-1H-benzimidazole-2-carboxylate
CID 131563579
6-ethyl-2-(2-methylbutyl)-1H-benzimidazole
CID 114875306
2-(2,2-dimethylcyclopropyl)-6-ethyl-1H-benzimidazole
CID 107002122
2-(cyclobutylmethyl)-6-ethyl-1H-benzimidazole
CID 103164535
6-ethyl-2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]-1H-indole
CID 143135789
1-ethyl-3-[(3E,5E)-hepta-1,3,5-trien-4-yl]benzene
CID 145212494
2-[ethyl-[(6-ethyl-1H-benzimidazol-2-yl)methyl]amino]ethanol
CID 82335958
3-(6-ethyl-1H-benzimidazol-2-yl)propanoic acid
CID 79017254
2-[2-[2-(6-ethyl-1H-benzimidazol-2-yl)ethylamino]ethoxy]ethanol
CID 82337062
2-(6-ethyl-1H-benzimidazol-2-yl)benzene-1,3-diol
CID 136813316

Frequently Asked Questions

What is the IUPAC name of ethane;6-ethyl-2-[(2E,4E,6Z)-7-ethylnona-2,4,6,8-tetraen-4-yl]-1H-benzimidazole?
The IUPAC name of ethane;6-ethyl-2-[(2E,4E,6Z)-7-ethylnona-2,4,6,8-tetraen-4-yl]-1H-benzimidazole (CID 144729943) is ethane;6-ethyl-2-[(2E,4E,6Z)-7-ethylnona-2,4,6,8-tetraen-4-yl]-1H-benzimidazole.
What is the SMILES notation for ethane;6-ethyl-2-[(2E,4E,6Z)-7-ethylnona-2,4,6,8-tetraen-4-yl]-1H-benzimidazole?
The canonical SMILES for ethane;6-ethyl-2-[(2E,4E,6Z)-7-ethylnona-2,4,6,8-tetraen-4-yl]-1H-benzimidazole is C=C/C(=C\C=C(/C=C/C)c1nc2ccc(CC)cc2[nH]1)CC.CC.
What is the InChIKey of ethane;6-ethyl-2-[(2E,4E,6Z)-7-ethylnona-2,4,6,8-tetraen-4-yl]-1H-benzimidazole?
The InChIKey is WTLPSFOLZHHCQV-ADSRRBBASA-N. The full InChI is InChI=1S/C20H24N2.C2H6/c1-5-9-17(12-10-15(6-2)7-3)20-21-18-13-11-16(8-4)14-19(18)22-20;1-2/h5-6,9-14H,2,7-8H2,1,3-4H3,(H,21,22);1-2H3/b9-5+,15-10+,17-12+;.
What are the key properties of ethane;6-ethyl-2-[(2E,4E,6Z)-7-ethylnona-2,4,6,8-tetraen-4-yl]-1H-benzimidazole?
ethane;6-ethyl-2-[(2E,4E,6Z)-7-ethylnona-2,4,6,8-tetraen-4-yl]-1H-benzimidazole has a molecular weight of 322.50 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-ethyl-2-[(2E,4E,6Z)-7-ethylnona-2,4,6,8-tetraen-4-yl]-1H-benzimidazole is sourced from PubChem (CID 144729943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).