(E)-3-(2-hexyl-1-methylbenzimidazol-5-yl)prop-2-enethial

C17H22N2S — CID 146292109

IUPAC(E)-3-(2-hexyl-1-methylbenzimidazol-5-yl)prop-2-enethial
SMILESCCCCCCc1nc2cc(/C=C/C=S)ccc2n1C
InChIInChI=1S/C17H22N2S/c1-3-4-5-6-9-17-18-15-13-14(8-7-12-20)10-11-16(15)19(17)2/h7-8,10-13H,3-6,9H2,1-2H3/b8-7+
InChIKeyRTIMSSMAGHTKFE-BQYQJAHWSA-N
MW286.44 g/mol
LogP4.71
Rot. Bonds7

About (E)-3-(2-hexyl-1-methylbenzimidazol-5-yl)prop-2-enethial

(E)-3-(2-hexyl-1-methylbenzimidazol-5-yl)prop-2-enethial (PubChem CID 146292109) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is (E)-3-(2-hexyl-1-methylbenzimidazol-5-yl)prop-2-enethial.

Molecular Properties

Compound Name(E)-3-(2-hexyl-1-methylbenzimidazol-5-yl)prop-2-enethial
PubChem CID146292109
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC Name(E)-3-(2-hexyl-1-methylbenzimidazol-5-yl)prop-2-enethial
SMILESCCCCCCc1nc2cc(/C=C/C=S)ccc2n1C
InChIInChI=1S/C17H22N2S/c1-3-4-5-6-9-17-18-15-13-14(8-7-12-20)10-11-16(15)19(17)2/h7-8,10-13H,3-6,9H2,1-2H3/b8-7+
InChIKeyRTIMSSMAGHTKFE-BQYQJAHWSA-N
XLogP4.71
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-hexyl-1-methylbenzimidazol-5-yl)prop-2-enethial?
The IUPAC name of (E)-3-(2-hexyl-1-methylbenzimidazol-5-yl)prop-2-enethial (CID 146292109) is (E)-3-(2-hexyl-1-methylbenzimidazol-5-yl)prop-2-enethial.
What is the SMILES notation for (E)-3-(2-hexyl-1-methylbenzimidazol-5-yl)prop-2-enethial?
The canonical SMILES for (E)-3-(2-hexyl-1-methylbenzimidazol-5-yl)prop-2-enethial is CCCCCCc1nc2cc(/C=C/C=S)ccc2n1C.
What is the InChIKey of (E)-3-(2-hexyl-1-methylbenzimidazol-5-yl)prop-2-enethial?
The InChIKey is RTIMSSMAGHTKFE-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H22N2S/c1-3-4-5-6-9-17-18-15-13-14(8-7-12-20)10-11-16(15)19(17)2/h7-8,10-13H,3-6,9H2,1-2H3/b8-7+.
What are the key properties of (E)-3-(2-hexyl-1-methylbenzimidazol-5-yl)prop-2-enethial?
(E)-3-(2-hexyl-1-methylbenzimidazol-5-yl)prop-2-enethial has a molecular weight of 286.44 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-hexyl-1-methylbenzimidazol-5-yl)prop-2-enethial is sourced from PubChem (CID 146292109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).